The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4（SDQ）, and CCSD（T） levels. The most stable conformers for these tw...The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4（SDQ）, and CCSD（T） levels. The most stable conformers for these two molecules are Gauche-gauche＇ （Gg＇）. The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital （HOMO） and the next HOMO （HOMO-1） of allyl mercaptan Ggt conformer show strongly mixing ns and πc=c characteristics, which may be due to the resonance and inductive effects between πc=c and ns in HOMO-1 and HOMO.展开更多
The electron movement based on the multi-photon nonlinear Compton scattering with the extra-intense stationary laser field is discussed by using KMR (Kroll-Morton-Rosenbluth) theory.We find that there exists only an e...The electron movement based on the multi-photon nonlinear Compton scattering with the extra-intense stationary laser field is discussed by using KMR (Kroll-Morton-Rosenbluth) theory.We find that there exists only an evolution from periodicity to non-periodicity of the un-captured electron phase orbits after the energy exchange between the electron beam and laser fields.With the increase of the absorbed photon number n by an electron, this evolution will be more and more faster, while it is rapidly decreased with the enhancement of the collision non-flexibility ξ of the electrons and photons; When the electrons are captured by the laser fields, the evolution is finished, the electrons will stably transport,and the photons dont give up the energy to these electrons.展开更多
We study the oscillations in the spontaneous emission rate of an atom near a dielectric slab. The emission rate is calculated as a function of system size using quantum electrodynamics. It exhibits multi-periodic osci...We study the oscillations in the spontaneous emission rate of an atom near a dielectric slab. The emission rate is calculated as a function of system size using quantum electrodynamics. It exhibits multi-periodic oscillations. Four frequencies of the oscillations are extracted by Fourier transforms. They agree with actions of photon closed-orbits going away and returning to the atom. These oscillations are explained as manifestations of quantum interference effects between the emitted photon wave near the atom and the returning photon waves travelling along various closed-orbits.展开更多
We derive a formula for double-pulse spectra from closed-orbit theory. We then calculate the double-pulse photodetachment spectra of H<SUP>?</SUP> in the presence of parallel electric and magnetic fields. ...We derive a formula for double-pulse spectra from closed-orbit theory. We then calculate the double-pulse photodetachment spectra of H<SUP>?</SUP> in the presence of parallel electric and magnetic fields. We analyze the spectra in terms of closed-orbits of the system. We suggest a method for the measurement of a phase associated with each closed-orbit.展开更多
In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique...In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.展开更多
The evolution of the electron phase orbits based on the multi-photon nonlinear Compton scattering with the high power laser-plasma is discussed by using Kroll-Morton-Rosenbluth theory. The random evolution of the un-c...The evolution of the electron phase orbits based on the multi-photon nonlinear Compton scattering with the high power laser-plasma is discussed by using Kroll-Morton-Rosenbluth theory. The random evolution of the un-captured electron phase orbits from periodicity to non-periodicity is found after the energy has been exchanged between the electron and photons. With the increase of the absorbed photon number n by an electron,this evolution will be more and more intense, while which is rapidly decreased with the enhancement of the collision non-flexibility ξ and their initial speeds of the electrons and photons,but this evolution is lower than that in the high power laser field. When the electrons are captured by the laser field,the evolution is finished,and the electrons will stably transport,and the photons don’t provide the energy for these electrons any more.展开更多
We analyze the dynamics of a bright soliton in atomic scattering length in an expulsive parabolic potential. Bose-Einstein condensates （BECs） with time-dependent Under a safe ravage of parameters in which the Gross...We analyze the dynamics of a bright soliton in atomic scattering length in an expulsive parabolic potential. Bose-Einstein condensates （BECs） with time-dependent Under a safe ravage of parameters in which the Gross-Pitaevskii （GP） equation is effective in one dimension, our results show that, the dynamics of the bright soliton can be classed into two phases, depending on the value of the scattering length. Meanwhile, there exists a critical value of the absolute value of the atomic scattering length, below which, the dynamics of the bright soliton is very regular. Those phenomena can be useful for developing concrete applications of the nonlinear matter waves. We also obtain the orbital equation of the bright soliton and get some interesting data which may be useful for the experimental observation of the bright soliton and the application of the atom laser with manipulated intensity.展开更多
The electronic spectroscopy of H2X （X=O, Te, Po） was investigated by means of spinorbit configuration interaction （EPCISO） and restricted active space state interaction （SORASSI）. The transition energies to the ...The electronic spectroscopy of H2X （X=O, Te, Po） was investigated by means of spinorbit configuration interaction （EPCISO） and restricted active space state interaction （SORASSI）. The transition energies to the low-lying singlet and triplet states of H2O, in which the SO interaction is zero, compare rather well with the experimental data as well as to other theoretical values. The theoretical electronic absorption spectrum is characterized by three allowed transitions A^1B1 （2px（O）→σ^＊g/3s（O））, B^1A1（σg→σ^＊g/3s（O）） and A^1S2（σg→σ^＊u） calculated at 7.68, 9.94, and 11.72 eV, respectively. The theoretical absorption spectra of H2X （X=Te, Po） are shifted to the red with the A^1B1 （npx（X）→σ^＊g） states calculated at 5.06 eV （H2Te） and 4.40 eV （H2Po） and the A^1B2 （σg→σ^＊u） states calculated at 7.89 eV （H2Te） and 7.77 eV （H2Po）. The largest SO splitting amounts to 0.34 eV and is found for the lowest a^3A1 of H2Po. In H2Te the SO effects are still negligible with a maximum splitting of 0.04 eV for the lowest a^3B2. The two methods lead to comparable results but the EPCISO approach depends strongly on the reference wavefunction.展开更多
文摘The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4（SDQ）, and CCSD（T） levels. The most stable conformers for these two molecules are Gauche-gauche＇ （Gg＇）. The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital （HOMO） and the next HOMO （HOMO-1） of allyl mercaptan Ggt conformer show strongly mixing ns and πc=c characteristics, which may be due to the resonance and inductive effects between πc=c and ns in HOMO-1 and HOMO.
文摘The electron movement based on the multi-photon nonlinear Compton scattering with the extra-intense stationary laser field is discussed by using KMR (Kroll-Morton-Rosenbluth) theory.We find that there exists only an evolution from periodicity to non-periodicity of the un-captured electron phase orbits after the energy exchange between the electron beam and laser fields.With the increase of the absorbed photon number n by an electron, this evolution will be more and more faster, while it is rapidly decreased with the enhancement of the collision non-flexibility ξ of the electrons and photons; When the electrons are captured by the laser fields, the evolution is finished, the electrons will stably transport,and the photons dont give up the energy to these electrons.
基金The project supported by the Chinese National Key Basic Research Special Fund, the Natural Science Foundation of Beijing, and National Natural Science Foundation of China under Grant No. 90403028
文摘We study the oscillations in the spontaneous emission rate of an atom near a dielectric slab. The emission rate is calculated as a function of system size using quantum electrodynamics. It exhibits multi-periodic oscillations. Four frequencies of the oscillations are extracted by Fourier transforms. They agree with actions of photon closed-orbits going away and returning to the atom. These oscillations are explained as manifestations of quantum interference effects between the emitted photon wave near the atom and the returning photon waves travelling along various closed-orbits.
文摘We derive a formula for double-pulse spectra from closed-orbit theory. We then calculate the double-pulse photodetachment spectra of H<SUP>?</SUP> in the presence of parallel electric and magnetic fields. We analyze the spectra in terms of closed-orbits of the system. We suggest a method for the measurement of a phase associated with each closed-orbit.
基金Supported by the National Natural Science Foundation of China under Grant No.50902110the National Aerospace Science Foundation of China under Grant No.2008ZF53058+3 种基金 the Specialized Research Foundation for Doctoral Program of Higher Education of China under Grant No.200806991032 the Doctorate Foundation of Northwestern Polytechnical University under Grant No.cx201005 the Northwestern Polytechnical University (NPU) Foundation for Fundamental Research under Grant No.NPU-FFR-W018108the 111 Project under Grant No.B08040
文摘In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.
基金Natural Science Basic Research Project for Education Department of Henan Province(20011400006)
文摘The evolution of the electron phase orbits based on the multi-photon nonlinear Compton scattering with the high power laser-plasma is discussed by using Kroll-Morton-Rosenbluth theory. The random evolution of the un-captured electron phase orbits from periodicity to non-periodicity is found after the energy has been exchanged between the electron and photons. With the increase of the absorbed photon number n by an electron,this evolution will be more and more intense, while which is rapidly decreased with the enhancement of the collision non-flexibility ξ and their initial speeds of the electrons and photons,but this evolution is lower than that in the high power laser field. When the electrons are captured by the laser field,the evolution is finished,and the electrons will stably transport,and the photons don’t provide the energy for these electrons any more.
基金Supported by National Natural Science Foundation of China under Grant Nos.90406017 and 60525417the NKBRSF of China under Grant No.2006CB921400
文摘We analyze the dynamics of a bright soliton in atomic scattering length in an expulsive parabolic potential. Bose-Einstein condensates （BECs） with time-dependent Under a safe ravage of parameters in which the Gross-Pitaevskii （GP） equation is effective in one dimension, our results show that, the dynamics of the bright soliton can be classed into two phases, depending on the value of the scattering length. Meanwhile, there exists a critical value of the absolute value of the atomic scattering length, below which, the dynamics of the bright soliton is very regular. Those phenomena can be useful for developing concrete applications of the nonlinear matter waves. We also obtain the orbital equation of the bright soliton and get some interesting data which may be useful for the experimental observation of the bright soliton and the application of the atom laser with manipulated intensity.
文摘The electronic spectroscopy of H2X （X=O, Te, Po） was investigated by means of spinorbit configuration interaction （EPCISO） and restricted active space state interaction （SORASSI）. The transition energies to the low-lying singlet and triplet states of H2O, in which the SO interaction is zero, compare rather well with the experimental data as well as to other theoretical values. The theoretical electronic absorption spectrum is characterized by three allowed transitions A^1B1 （2px（O）→σ^＊g/3s（O））, B^1A1（σg→σ^＊g/3s（O）） and A^1S2（σg→σ^＊u） calculated at 7.68, 9.94, and 11.72 eV, respectively. The theoretical absorption spectra of H2X （X=Te, Po） are shifted to the red with the A^1B1 （npx（X）→σ^＊g） states calculated at 5.06 eV （H2Te） and 4.40 eV （H2Po） and the A^1B2 （σg→σ^＊u） states calculated at 7.89 eV （H2Te） and 7.77 eV （H2Po）. The largest SO splitting amounts to 0.34 eV and is found for the lowest a^3A1 of H2Po. In H2Te the SO effects are still negligible with a maximum splitting of 0.04 eV for the lowest a^3B2. The two methods lead to comparable results but the EPCISO approach depends strongly on the reference wavefunction.
