The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molec...The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is limited.To obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been utilized.This method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of SiS.The core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation.Based on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results.The transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI method.In addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic configuration.The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures.With increasing temperature,the expanding population of excited states blurs the band boundaries.展开更多
In the present work,we extend the Coulomb and Proximity Potential Model(CPPM)to study two-proton(2p)radioactivity from excited states while the proximity potential is chosen as AW95 proposed by Aage Withner in 1995.De...In the present work,we extend the Coulomb and Proximity Potential Model(CPPM)to study two-proton(2p)radioactivity from excited states while the proximity potential is chosen as AW95 proposed by Aage Withner in 1995.Demonstration reveals that the theoretical results acquired by CPPM exhibit a high level of consistency with prior theoretical models such as the unified fission model(UFM),generalized liquid-drop model(GLDM)and effective liquid-drop model(ELDM).Furthermore,within the CPPM,we predicted the half-lives of potential 2p radioactive nuclei for which experimental data are currently unavailable.The predicted results were then assessed,compared with UFM,ELDM and GLDM models,and examined in detail.展开更多
We theoretically investigate high-order harmonic generation(HHG) of helium(He), lithium cation(Li+), and beryllium dication(Be2+) using the time-dependent Hartree–Fock method to solve the three-dimensional time-depen...We theoretically investigate high-order harmonic generation(HHG) of helium(He), lithium cation(Li+), and beryllium dication(Be2+) using the time-dependent Hartree–Fock method to solve the three-dimensional time-dependent Schr ¨odinger equation. It is found that the intensity of the HHG increases significantly from a certain harmonic order below the ionization threshold, and the initial position of the enhancement does not depend on the intensity or the wavelength of the driving laser field. Further analysis shows that excited states play an important role on this enhancement,consistent with the excited-state tunneling mechanism [Phys. Rev. Lett. 116 123901(2016)]. Our results unambiguously show that excited-state tunneling is essential for understanding the enhancement of HHG. Accordingly, a four-step model is herein proposed to illustrate the multiphoton excitation effect in helium-like ions, which enriches the physics of HHG enhancement.展开更多
Investigating the impact of microhydration on the excited-states and electronic excitation properties of biomolecules has remained one of the important yet challenging aspects of science because of the complexity of d...Investigating the impact of microhydration on the excited-states and electronic excitation properties of biomolecules has remained one of the important yet challenging aspects of science because of the complexity of developing models. However, with the advent of computational chemistry methods such as TD-DFT, many useful insights about the electronic excitation energy and excited-state nature of biomolecules can be explored. Accordingly, in our study, we have incorporated the TD-DFT/wB97XD/cc-pVTZ method to study the excited state properties of N-acetyl phenylalanine amide (NAPA-A(H<sub>2</sub>O) <sub>n</sub>) (n = 1 to 4) clusters from ground to the tenth lowest gaseous singlet excited state. We found that the C=O bond length gradually increases both in N-terminal amide and C-terminal amide after the sequential addition of water molecules because of intermolecular H-bonding and this intermolecular H-bonding becomes weaker after the sequential addition of H<sub>2</sub>O molecules. The UV absorption maxima of NAPA-A (H<sub>2</sub>O)<sub>n</sub> (n = 1 - 4) clusters consisted of two peaks that are S<sub>5</sub>←S<sub>0</sub> (1<sup>st</sup> absorption) and S<sub>6</sub>←S<sub>0</sub> (2<sup>nd</sup> absorption) excitations. The first absorption maxima were blue-shifted with the increase in oscillator strength. This means that strong H-bonds reduce the charge transfer and make clusters more rigid. On the other hand, the second absorption maxima were red-shifted with the decrease in oscillator strength. In the ECD spectra, the negative bands indicate the presence of an amide bond and L-configuration of micro hydrated NAPA-A clusters. Finally, our calculated absorption and fluorescence energy confirm that all the NAPA-A (H<sub>2</sub>O) <sub>n</sub> (n = 0 - 4) clusters revert to the ground state from the fluorescent state by emitting around 5.490 eV of light.展开更多
The newly discovered neutron halos in the excited states of nuclei 12B, 13C, and 209pb are studied by therelativistic mean-field theory. The calculated binding energies are very close to the experimental ones. The exp...The newly discovered neutron halos in the excited states of nuclei 12B, 13C, and 209pb are studied by therelativistic mean-field theory. The calculated binding energies are very close to the experimental ones. The experimentally extracted root-mean-square radii of the last neutron with different occupations in nuclei are well reproduced bycalculations. New candidates for the neutron halos in excited states are predicted and are useful for further search ofneutron halos in the excited states of stable nuclei.展开更多
Excited-state hydrogen-bonding dynamics of N-methylformamide (NMF) in water has been investigated by time-dependent density functional theory (TDDFT) method. The ground-state geometry optimizations were calculated...Excited-state hydrogen-bonding dynamics of N-methylformamide (NMF) in water has been investigated by time-dependent density functional theory (TDDFT) method. The ground-state geometry optimizations were calculated by density functional theory (DFT) method, while the electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states of isolated NMF, water monomers and the hydrogen-bonded NMF-H 2 O were calculated by TDDFT method. According to Zhao's rule on the excited-state hydrogen bonding dynamics, our results demonstrate that the intermolecular hydrogen bond C=O···O-H is strengthened and weakened in different electronically excited states. The hydrogen bond strengthening and weakening in the electronically excited state plays an important role in the photophysics of NMF in solutions.展开更多
In this study,we systematically investigated the two-proton(2p)radioactivity half-lives from the excited state of nuclei near the proton drip line within the Gamowlike model(GLM)and modified Gamow-like model(MGLM).The...In this study,we systematically investigated the two-proton(2p)radioactivity half-lives from the excited state of nuclei near the proton drip line within the Gamowlike model(GLM)and modified Gamow-like model(MGLM).The calculated results were highly consistent with the theoretical values obtained using the unified fission model[Chin.Phys.C 45,124105(2021)],effective liquid drop model,and generalized liquid drop model[Acta Phys.Sin 71,062301(2022)].Furthermore,utilizing the GLM and MGLM,we predicted the 2p radioactivity halflives from the excited state for some nuclei that are not yet available experimentally.Simultaneously,by analyzing the calculated results from these theoretical models,it was found that the half-lives are strongly dependent on Qand l.展开更多
With hydrogen-like impurity(HLI) located in the center of Cs I quantum pseudodot(QPD) and by using the variational method of Pekar type(VMPT), we investigate the first-excited state energy(FESE), excitation en...With hydrogen-like impurity(HLI) located in the center of Cs I quantum pseudodot(QPD) and by using the variational method of Pekar type(VMPT), we investigate the first-excited state energy(FESE), excitation energy and transition frequency of the strongly-coupled bound polaron in the present paper. Temperature effects on bound polaron properties are calculated by employing the quantum statistical theory(QST). According to the present work's numerical results, the FESE, excitation energy and transition frequency decay(amplify) with raising temperature in the regime of lower(higher)temperature. They are decreasing functions of Coulomb impurity potential strength.展开更多
In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</e...In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</em>, and 4<em>snp</em> Helium-like systems. Then we also applied the variational procedure of the Modified Atomic Orbital Theory to the computations of total energies, excitation energies of doubly-excited states 2<em>snp</em>, 3<em>snp</em>, 4<em>snp</em> types of Helium-like systems. The results obtained in this work are in good agreement with the experimental and theoretical values available.展开更多
We report in this paper the ground-state energy 2s2 1S and total energies of doubly excited states 2p2 1D, 3d2 1D, 4f2 1I of the Helium isoelectronic sequence from H- to Ca18+. Calculations are performed using the Mod...We report in this paper the ground-state energy 2s2 1S and total energies of doubly excited states 2p2 1D, 3d2 1D, 4f2 1I of the Helium isoelectronic sequence from H- to Ca18+. Calculations are performed using the Modified Atomic Orbital Theory (MAOT) in the framework of a variational procedure. The purpose of this study required a mathematical development of the Hamiltonian applied to Slater-type wave function [1] combining with Hylleraas-type wave function [2]. The study leads to analytical expressions which are carried out under special MAXIMA computational program. This first proposed MAOT variational procedure, leads to accurate results in good agreement as well as with available other theoretical results than experimental data. In the present work, a new correlated wave function is presented to express analytically the total energies for the 2s2 1S ground state and each doubly 2p2 1D, 3d2 1D, 4f2 1I excited states in the He-like systems.The present accurate data may be a useful guideline for future experimental and theoretical studies in the (nl2) systems.展开更多
The excited state intramolecular proton transfer of four derivatives(FM, BFM, BFBC, CCM) of 3-hydroxychromone is investigated.The geometries of different substituents are optimized to study the substituent effects on ...The excited state intramolecular proton transfer of four derivatives(FM, BFM, BFBC, CCM) of 3-hydroxychromone is investigated.The geometries of different substituents are optimized to study the substituent effects on proton transfer.The mechanism of hydrogen bond enhancement is qualitatively elucidated by comparing the infrared spectra, the reduced density gradient, and the frontier molecular orbitals.The calculated electronic spectra are consistent with the experimental results.To quantify the proton transfer, the potential energy curves(PECs) of the four derivatives in S0 and S1 states are scanned.It is concluded that the ability of proton transfer follows the order: FM > BFM > BFBC > CCM.展开更多
This paper introduces two types of two-mode excited entangled coherent states (TMEECSs) ψ±((α,m,n)), studies their entanglement characteristics, and investigates the influence of photon excitations on qua...This paper introduces two types of two-mode excited entangled coherent states (TMEECSs) ψ±((α,m,n)), studies their entanglement characteristics, and investigates the influence of photon excitations on quantum entanglement. It shows that for the state (ψ+ (α, m, m)} the two-mode photon excitations affect seriously entanglement character while the state [ ψ-(α, m, m)) is always a maximally entangled state, and shows how such states can be produced by using cavity quantum electrodynamics and quantum measurements. It finds that the entanglement amount of the TMEECSs is larger than that of the single-mode excited entangled coherent states with the same photon excitation number.展开更多
We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al. in 1987 (Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300). The bond polarisab...We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al. in 1987 (Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300). The bond polarisabilities provide much information concerning the electronic structure of the non-resonant Raman excited virtual state. At the initial moment by the 514.5 nm excitation, the tendency of the excited electrons (mapped out by the bond polarisabilities) is to spread to the molecular periphery, and the electronic structure of the Raman virtual state is close to the pseudoquinonoidic state. When the final stage of relaxation is approached, the bond polarisabilities of those peripheral bonds relax faster than those closer to the molecular core, the phenyl ring. The molecule is in the benzenoidic form as demonstrated by the bond polarisabilities after relaxation.展开更多
A variational-integral perturbation method(VIPM) is established by combining the variational perturbation with the integral perturbation.The first-order corrected wave functions are constructed,and the second-order ...A variational-integral perturbation method(VIPM) is established by combining the variational perturbation with the integral perturbation.The first-order corrected wave functions are constructed,and the second-order energy corrections for the ground state and several lower excited states are calculated by applying the VIPM to the hydrogen atom in a strong uniform magnetic field.Our calculations demonstrated that the energy calculated by the VIPM only shows a negative value,which indicates that the VIPM method is more accurate than the other methods.Our study indicated that the VIPM can not only increase the accuracy of the results but also keep the convergence of the wave functions.展开更多
Time-dependent density functional theory(TDDFT) method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT) process and the mechanism for temperature effect on the Enol*/K...Time-dependent density functional theory(TDDFT) method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT) process and the mechanism for temperature effect on the Enol*/Keto*emission ratio for the Me2N-substited flavonoid(MNF) compound. The geometric structures of the S0 and S1 states are denoted as the Enol, Enol*, and Keto*. In addition, the absorption and fluorescence peaks are also calculated. It is noted that the calculated large Stokes shift is in good agreement with the experimental result. Furthermore, our results confirm that the ESIPT process happens upon photoexcitation, which is distinctly monitored by the formation and disappearance of the characteristic peaks of infrared(IR) spectra involved in the proton transfer and in the potential energy curves. Besides, the calculations of highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) reveal that the electronegativity change of proton acceptor due to the intramolecular charge redistribution in the S1 state induces the ESIPT. Moreover, the thermodynamic calculation for the MNF shows that the Enol*/Keto*emission ratio decreasing with temperature increasing arises from the barrier lowering of ESIPT.展开更多
By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states ^1po and the singly excited states ^1S^e and ^1D^e of He, the corresponding radiative decay rates have been i...By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states ^1po and the singly excited states ^1S^e and ^1D^e of He, the corresponding radiative decay rates have been investigated theoretically via analytic generalized Laguerre-type atomic orbitals at a nearly numerical multi-conflguration self-consistent field accuracy in a general non-orthogonal configuration interaction scheme. From these rates, we calculate the VUV photon emission and metastable atom spectra, and both are found to be in good qualitative agreement with recent excellent measurements. We obtain, successfully, the enhancement of the VUV photon spectrum, experimentally observed at the energy of (2s4p-4s2p)/(2p,3d) ^1po as compared with other nearby lying states. The mechanism proposed by Odling-Smee et al is verified, implying that taking appropriate account of the overlap existing between orbitals of the low-lying doubly excited and singly excited states (especially important for the compact orbitals) can reveal basic physical dominant mechanism and is crucial in understanding these spectra.展开更多
Undoped and Eu3+-doped Sr2CeO4 luminescent materials were prepared by sol-gel method. The structure and uncommon photoluminescence of Sr2CeO4∶Eu3+ phosphors were investigated in detail by powder X-ray diffraction (XR...Undoped and Eu3+-doped Sr2CeO4 luminescent materials were prepared by sol-gel method. The structure and uncommon photoluminescence of Sr2CeO4∶Eu3+ phosphors were investigated in detail by powder X-ray diffraction (XRD), Raman spectrum, and photoluminescence spectrum, respectively. The XRD results demonstrate that the as-prepared Sr2CeO4 phosphor is single phase and well crystallized. For Sr2CeO4∶Eu3+ phosphor, its excitation spectrum consists of a broad intense band from host and Eu3+-O2-charge transfer and a number of small peaks from Eu3+ ion. The broad emission band originated from Sr2CeO4 host and Eu3+ emission lines in the blue, green, and red regions coexist. Not only the characteristic transition lines from the lowest excited 5D0 level of Eu3+ but also those from higher energy levels 5DJ (J=1, 2) of Eu3+ ions are observed. These unusual luminescence properties result from the low vibration energy of Sr2CeO4 host-lattice and different energy transfer process from host to activator.展开更多
A four-level decay model of ~6P_(7/2) excited state of Eu^(2+_ ion in KMgF_3: Eu^(2+) has been proposed. The decay profiles of the ~6P_(7/2) excited state of Eu^(2+) are two exponential and the physical implication o...A four-level decay model of ~6P_(7/2) excited state of Eu^(2+_ ion in KMgF_3: Eu^(2+) has been proposed. The decay profiles of the ~6P_(7/2) excited state of Eu^(2+) are two exponential and the physical implication of each term in the fit equation responsible for the model is interpreted. The data obtained spectroscopically are in good agreement with the fit results.展开更多
The Faddeev equations are solved to investigate the bound states of three-body systems with short-range two-body interactions. Different bound 0^(+) excited states are obtained depending on the mass ratios of particle...The Faddeev equations are solved to investigate the bound states of three-body systems with short-range two-body interactions. Different bound 0^(+) excited states are obtained depending on the mass ratios of particles, when there is no bound state for two-body sub-systems. On the one hand, a number of bound 0^(+) excited states appear in the system with two heavy particles and a light particle. On the other hand, a weakly bound 0^(+) excited state is obtained in the system with two light particles and a heavy particle, which has not been reported in previous works as far as we know.展开更多
A series of squarylium cyanine dyes with different substituents were synthesized and the third-order optical nonlinearities of their ground and excited states were investigated by backward degenerate four-wave-mixing....A series of squarylium cyanine dyes with different substituents were synthesized and the third-order optical nonlinearities of their ground and excited states were investigated by backward degenerate four-wave-mixing.For the ground state,the molecular hyperpolarizabilityγg increases with the red-shift of the absorption peakλabmax,of the squaraine with different substituents,whereas for the excited-state molecular hyperpolarizabilityγe,the nonlinear enhancementγe/γg decreases,which may indicate that in the excited state the electron accepting-donating ability of different substituents changes in the reverse order compared with the order in the ground state.展开更多
基金Project supported by the Natural Science Foundation of Heilongjiang Province,China(Grant No.LH2022A026)the National Key Research and Development Program of China(Grant No.2022YFA1602500)+2 种基金the National Natural Science Foundation of China(Grant No.11934004)Fundamental Research Funds in Heilongjiang Province Universities,China(Grant No.145109309)Foundation of National Key Laboratory of Computational Physics(Grant No.6142A05QN22006)。
文摘The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is limited.To obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been utilized.This method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of SiS.The core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation.Based on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results.The transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI method.In addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic configuration.The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures.With increasing temperature,the expanding population of excited states blurs the band boundaries.
基金supported by the National Natural Science Foundation of China(Nos.12175100 and 11975132)the Construct Program of the Key Discipline in Hunan Province,the Research Foundation of Education Bureau of Hunan Province,China(No.18A237)+1 种基金the Natural Science Foundation of Hunan Province,China(No.2018JJ2321)the Innovation Group of Nuclear and Particle Physics in USC,the Opening Project of Cooperative Innovation Center for Nuclear Fuel Cycle Technology and Equipment,University of South China(No.2019KFZ10).
文摘In the present work,we extend the Coulomb and Proximity Potential Model(CPPM)to study two-proton(2p)radioactivity from excited states while the proximity potential is chosen as AW95 proposed by Aage Withner in 1995.Demonstration reveals that the theoretical results acquired by CPPM exhibit a high level of consistency with prior theoretical models such as the unified fission model(UFM),generalized liquid-drop model(GLDM)and effective liquid-drop model(ELDM).Furthermore,within the CPPM,we predicted the half-lives of potential 2p radioactive nuclei for which experimental data are currently unavailable.The predicted results were then assessed,compared with UFM,ELDM and GLDM models,and examined in detail.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 12274294 and 12075036)。
文摘We theoretically investigate high-order harmonic generation(HHG) of helium(He), lithium cation(Li+), and beryllium dication(Be2+) using the time-dependent Hartree–Fock method to solve the three-dimensional time-dependent Schr ¨odinger equation. It is found that the intensity of the HHG increases significantly from a certain harmonic order below the ionization threshold, and the initial position of the enhancement does not depend on the intensity or the wavelength of the driving laser field. Further analysis shows that excited states play an important role on this enhancement,consistent with the excited-state tunneling mechanism [Phys. Rev. Lett. 116 123901(2016)]. Our results unambiguously show that excited-state tunneling is essential for understanding the enhancement of HHG. Accordingly, a four-step model is herein proposed to illustrate the multiphoton excitation effect in helium-like ions, which enriches the physics of HHG enhancement.
文摘Investigating the impact of microhydration on the excited-states and electronic excitation properties of biomolecules has remained one of the important yet challenging aspects of science because of the complexity of developing models. However, with the advent of computational chemistry methods such as TD-DFT, many useful insights about the electronic excitation energy and excited-state nature of biomolecules can be explored. Accordingly, in our study, we have incorporated the TD-DFT/wB97XD/cc-pVTZ method to study the excited state properties of N-acetyl phenylalanine amide (NAPA-A(H<sub>2</sub>O) <sub>n</sub>) (n = 1 to 4) clusters from ground to the tenth lowest gaseous singlet excited state. We found that the C=O bond length gradually increases both in N-terminal amide and C-terminal amide after the sequential addition of water molecules because of intermolecular H-bonding and this intermolecular H-bonding becomes weaker after the sequential addition of H<sub>2</sub>O molecules. The UV absorption maxima of NAPA-A (H<sub>2</sub>O)<sub>n</sub> (n = 1 - 4) clusters consisted of two peaks that are S<sub>5</sub>←S<sub>0</sub> (1<sup>st</sup> absorption) and S<sub>6</sub>←S<sub>0</sub> (2<sup>nd</sup> absorption) excitations. The first absorption maxima were blue-shifted with the increase in oscillator strength. This means that strong H-bonds reduce the charge transfer and make clusters more rigid. On the other hand, the second absorption maxima were red-shifted with the decrease in oscillator strength. In the ECD spectra, the negative bands indicate the presence of an amide bond and L-configuration of micro hydrated NAPA-A clusters. Finally, our calculated absorption and fluorescence energy confirm that all the NAPA-A (H<sub>2</sub>O) <sub>n</sub> (n = 0 - 4) clusters revert to the ground state from the fluorescent state by emitting around 5.490 eV of light.
文摘The newly discovered neutron halos in the excited states of nuclei 12B, 13C, and 209pb are studied by therelativistic mean-field theory. The calculated binding energies are very close to the experimental ones. The experimentally extracted root-mean-square radii of the last neutron with different occupations in nuclei are well reproduced bycalculations. New candidates for the neutron halos in excited states are predicted and are useful for further search ofneutron halos in the excited states of stable nuclei.
基金Supported by the Fundamental Research Funds for the Central Universities (No.2012QN066,2011QN142)
文摘Excited-state hydrogen-bonding dynamics of N-methylformamide (NMF) in water has been investigated by time-dependent density functional theory (TDDFT) method. The ground-state geometry optimizations were calculated by density functional theory (DFT) method, while the electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states of isolated NMF, water monomers and the hydrogen-bonded NMF-H 2 O were calculated by TDDFT method. According to Zhao's rule on the excited-state hydrogen bonding dynamics, our results demonstrate that the intermolecular hydrogen bond C=O···O-H is strengthened and weakened in different electronically excited states. The hydrogen bond strengthening and weakening in the electronically excited state plays an important role in the photophysics of NMF in solutions.
基金supported by the National Natural Science Foundation of China(Nos.12175100 and 11975132)the Construct Program of the Key Discipline in Hunan Province+3 种基金the Research Foundation of the Education Bureau of Hunan Province,China(No.18A237)the Natural Science Foundation of Hunan Province,China(No.2018JJ2321)the Innovation Group of Nuclear and Particle Physics in USCthe Opening Project of the Cooperative Innovation Center for Nuclear Fuel Cycle Technology and Equipment,University of South China(No.2019KFZ10)。
文摘In this study,we systematically investigated the two-proton(2p)radioactivity half-lives from the excited state of nuclei near the proton drip line within the Gamowlike model(GLM)and modified Gamow-like model(MGLM).The calculated results were highly consistent with the theoretical values obtained using the unified fission model[Chin.Phys.C 45,124105(2021)],effective liquid drop model,and generalized liquid drop model[Acta Phys.Sin 71,062301(2022)].Furthermore,utilizing the GLM and MGLM,we predicted the 2p radioactivity halflives from the excited state for some nuclei that are not yet available experimentally.Simultaneously,by analyzing the calculated results from these theoretical models,it was found that the half-lives are strongly dependent on Qand l.
基金Project supported by the National Natural Science Foundation of China(Grant No.11464033)
文摘With hydrogen-like impurity(HLI) located in the center of Cs I quantum pseudodot(QPD) and by using the variational method of Pekar type(VMPT), we investigate the first-excited state energy(FESE), excitation energy and transition frequency of the strongly-coupled bound polaron in the present paper. Temperature effects on bound polaron properties are calculated by employing the quantum statistical theory(QST). According to the present work's numerical results, the FESE, excitation energy and transition frequency decay(amplify) with raising temperature in the regime of lower(higher)temperature. They are decreasing functions of Coulomb impurity potential strength.
文摘In this paper, we have declined the formalism of the method of the Modified Atomic Orbital Theory (MAOT) applied to the calculations of energies of doubly excited states 2<em>snp</em>, 3<em>snp</em>, and 4<em>snp</em> Helium-like systems. Then we also applied the variational procedure of the Modified Atomic Orbital Theory to the computations of total energies, excitation energies of doubly-excited states 2<em>snp</em>, 3<em>snp</em>, 4<em>snp</em> types of Helium-like systems. The results obtained in this work are in good agreement with the experimental and theoretical values available.
文摘We report in this paper the ground-state energy 2s2 1S and total energies of doubly excited states 2p2 1D, 3d2 1D, 4f2 1I of the Helium isoelectronic sequence from H- to Ca18+. Calculations are performed using the Modified Atomic Orbital Theory (MAOT) in the framework of a variational procedure. The purpose of this study required a mathematical development of the Hamiltonian applied to Slater-type wave function [1] combining with Hylleraas-type wave function [2]. The study leads to analytical expressions which are carried out under special MAXIMA computational program. This first proposed MAOT variational procedure, leads to accurate results in good agreement as well as with available other theoretical results than experimental data. In the present work, a new correlated wave function is presented to express analytically the total energies for the 2s2 1S ground state and each doubly 2p2 1D, 3d2 1D, 4f2 1I excited states in the He-like systems.The present accurate data may be a useful guideline for future experimental and theoretical studies in the (nl2) systems.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11874241,11847224,and 11804195)the Shandong Province Higher Educational Science and Technology Program,China(Grant No.J15LJ03)+1 种基金the Taishan Scholar Project of Shandong Province,China,China Post-Doctoral Foundation(Grant No.2018M630796)the Natural Science Foundation of Shandong Province,China(Grant No.ZR2018BA034)
文摘The excited state intramolecular proton transfer of four derivatives(FM, BFM, BFBC, CCM) of 3-hydroxychromone is investigated.The geometries of different substituents are optimized to study the substituent effects on proton transfer.The mechanism of hydrogen bond enhancement is qualitatively elucidated by comparing the infrared spectra, the reduced density gradient, and the frontier molecular orbitals.The calculated electronic spectra are consistent with the experimental results.To quantify the proton transfer, the potential energy curves(PECs) of the four derivatives in S0 and S1 states are scanned.It is concluded that the ability of proton transfer follows the order: FM > BFM > BFBC > CCM.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10775048 and 10325523)the National Fundamental Research Program of China (Grant No 2007CB925204)the Funds from the Education Department of Hunan Province
文摘This paper introduces two types of two-mode excited entangled coherent states (TMEECSs) ψ±((α,m,n)), studies their entanglement characteristics, and investigates the influence of photon excitations on quantum entanglement. It shows that for the state (ψ+ (α, m, m)} the two-mode photon excitations affect seriously entanglement character while the state [ ψ-(α, m, m)) is always a maximally entangled state, and shows how such states can be produced by using cavity quantum electrodynamics and quantum measurements. It finds that the entanglement amount of the TMEECSs is larger than that of the single-mode excited entangled coherent states with the same photon excitation number.
基金Project supported by the Natural Science Foundation of Beijing,China (Grant No. 2082006)the National Natural Science Foundation of China (Grant No. 20773073)+1 种基金the Key Grant Project of Chinese Ministry of Education (Grant No. 306020)the Special Research Fund for the Doctoral Program of Higher Education,China (Grant No. 20060003050)
文摘We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al. in 1987 (Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300). The bond polarisabilities provide much information concerning the electronic structure of the non-resonant Raman excited virtual state. At the initial moment by the 514.5 nm excitation, the tendency of the excited electrons (mapped out by the bond polarisabilities) is to spread to the molecular periphery, and the electronic structure of the Raman virtual state is close to the pseudoquinonoidic state. When the final stage of relaxation is approached, the bond polarisabilities of those peripheral bonds relax faster than those closer to the molecular core, the phenyl ring. The molecule is in the benzenoidic form as demonstrated by the bond polarisabilities after relaxation.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10875039)the Foundation of the Science and Technology of Hunan Province,China (Grant No. 2011CK3013)
文摘A variational-integral perturbation method(VIPM) is established by combining the variational perturbation with the integral perturbation.The first-order corrected wave functions are constructed,and the second-order energy corrections for the ground state and several lower excited states are calculated by applying the VIPM to the hydrogen atom in a strong uniform magnetic field.Our calculations demonstrated that the energy calculated by the VIPM only shows a negative value,which indicates that the VIPM method is more accurate than the other methods.Our study indicated that the VIPM can not only increase the accuracy of the results but also keep the convergence of the wave functions.
基金Project supported by the National Basic Research Program of China(Grant No.2013CB922204)the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)the Natural Science Foundation of Jilin Province,China(Grant No.20150101063JC)
文摘Time-dependent density functional theory(TDDFT) method is used to investigate the details of the excited state intramolecular proton transfer(ESIPT) process and the mechanism for temperature effect on the Enol*/Keto*emission ratio for the Me2N-substited flavonoid(MNF) compound. The geometric structures of the S0 and S1 states are denoted as the Enol, Enol*, and Keto*. In addition, the absorption and fluorescence peaks are also calculated. It is noted that the calculated large Stokes shift is in good agreement with the experimental result. Furthermore, our results confirm that the ESIPT process happens upon photoexcitation, which is distinctly monitored by the formation and disappearance of the characteristic peaks of infrared(IR) spectra involved in the proton transfer and in the potential energy curves. Besides, the calculations of highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) reveal that the electronegativity change of proton acceptor due to the intramolecular charge redistribution in the S1 state induces the ESIPT. Moreover, the thermodynamic calculation for the MNF shows that the Enol*/Keto*emission ratio decreasing with temperature increasing arises from the barrier lowering of ESIPT.
基金Project supported by the National Natural Science Foundation of China (Grant No 10347126), National High Technology Development Program of China (Grant No 2004AA306H10) and the Program "Excellence in the Research Institutes Supervised by the General Secretariat for Research and Technology / Ministry of Development", Greece.Acknowledgments Xiong Zhuang would like to express his appreciation for the partial support from the Greek State Scholarship Foundation (I.K.Y.) and the National Hellenic Research Foundation Scholarship for this work.
文摘By taking full account of the non-orthogonality of the orbitals between the low-lying doubly excited states ^1po and the singly excited states ^1S^e and ^1D^e of He, the corresponding radiative decay rates have been investigated theoretically via analytic generalized Laguerre-type atomic orbitals at a nearly numerical multi-conflguration self-consistent field accuracy in a general non-orthogonal configuration interaction scheme. From these rates, we calculate the VUV photon emission and metastable atom spectra, and both are found to be in good qualitative agreement with recent excellent measurements. We obtain, successfully, the enhancement of the VUV photon spectrum, experimentally observed at the energy of (2s4p-4s2p)/(2p,3d) ^1po as compared with other nearby lying states. The mechanism proposed by Odling-Smee et al is verified, implying that taking appropriate account of the overlap existing between orbitals of the low-lying doubly excited and singly excited states (especially important for the compact orbitals) can reveal basic physical dominant mechanism and is crucial in understanding these spectra.
基金Project supported bythe JSTUFoundation of Science Research (KYY05039)
文摘Undoped and Eu3+-doped Sr2CeO4 luminescent materials were prepared by sol-gel method. The structure and uncommon photoluminescence of Sr2CeO4∶Eu3+ phosphors were investigated in detail by powder X-ray diffraction (XRD), Raman spectrum, and photoluminescence spectrum, respectively. The XRD results demonstrate that the as-prepared Sr2CeO4 phosphor is single phase and well crystallized. For Sr2CeO4∶Eu3+ phosphor, its excitation spectrum consists of a broad intense band from host and Eu3+-O2-charge transfer and a number of small peaks from Eu3+ ion. The broad emission band originated from Sr2CeO4 host and Eu3+ emission lines in the blue, green, and red regions coexist. Not only the characteristic transition lines from the lowest excited 5D0 level of Eu3+ but also those from higher energy levels 5DJ (J=1, 2) of Eu3+ ions are observed. These unusual luminescence properties result from the low vibration energy of Sr2CeO4 host-lattice and different energy transfer process from host to activator.
基金the national key project for fundamental research.
文摘A four-level decay model of ~6P_(7/2) excited state of Eu^(2+_ ion in KMgF_3: Eu^(2+) has been proposed. The decay profiles of the ~6P_(7/2) excited state of Eu^(2+) are two exponential and the physical implication of each term in the fit equation responsible for the model is interpreted. The data obtained spectroscopically are in good agreement with the fit results.
基金the National Natural Science Foundation of China under Grant Nos 10735010,10975072,11035001 and 11120101005the National Basic Research Program of China under Grant Nos 2013CB834400 and 2010CB327803+3 种基金the CAS Knowledge Innovation Project under Grant No KJCX2-SW-NO2the Research Fund of Doctoral Point under Grant No 20100091110028the Priority Academic Program Development of Jiangsu Higher Education Institutionsthe Science and Technology Development Fund of Macao under Grant No 068/2011/A.
文摘The Faddeev equations are solved to investigate the bound states of three-body systems with short-range two-body interactions. Different bound 0^(+) excited states are obtained depending on the mass ratios of particles, when there is no bound state for two-body sub-systems. On the one hand, a number of bound 0^(+) excited states appear in the system with two heavy particles and a light particle. On the other hand, a weakly bound 0^(+) excited state is obtained in the system with two light particles and a heavy particle, which has not been reported in previous works as far as we know.
基金the National Natural Science Foundation of China under Grant Nos.19734040,and 69778014.
文摘A series of squarylium cyanine dyes with different substituents were synthesized and the third-order optical nonlinearities of their ground and excited states were investigated by backward degenerate four-wave-mixing.For the ground state,the molecular hyperpolarizabilityγg increases with the red-shift of the absorption peakλabmax,of the squaraine with different substituents,whereas for the excited-state molecular hyperpolarizabilityγe,the nonlinear enhancementγe/γg decreases,which may indicate that in the excited state the electron accepting-donating ability of different substituents changes in the reverse order compared with the order in the ground state.