A concise analytical model for the static dipole polarizability of ionized atoms and molecules is created for the first time.As input,it requires,alongside the polarizability of neutral counterpart of a given ion,only...A concise analytical model for the static dipole polarizability of ionized atoms and molecules is created for the first time.As input,it requires,alongside the polarizability of neutral counterpart of a given ion,only the charge and elemental composition.This physically motivated semiempirical model is based on a number of established regularities in polarizability of charged monatomic and polyatomic compounds.In order to adjust it,the results of quantum chemistry calculations and gas-phase measurements available for a broad range of ionized multielectron species are employed.To counteract the appreciable bias in the literature data toward polarizability of monoatomic ions,for some molecular ions of general concern the results of the authors'own density functional theory calculations are additionally invoked.A total of 541 data points are used to optimize the model.It is demonstrated that the model we suggested has reasonable(given the substantial uncertainties of the reference data)accuracy in predicting the static isotropic polarizability of arbitrarily charged ions of any size and atomic composition.The resulting polarizability estimates are found to achieve a coefficient of determination of 0.93 for the assembled data set.The created analytic tool is universally applicable and might be advantageous for some applications where there is an urgent need for rapid low-cost evaluation of the static gas-phase polarizability of ionized atoms and molecules.This is especially relevant to constructing the complex models of nonequilibrium chemical kinetics aimed at precisely describing the observable refractive index(dielectric permittivity)of plasma flows.The data sets that support the findings of this study are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.07526.展开更多
We present a semiempirical analytical model for the static polarizability of electronically excited atoms and molecules,which requires very few readily accessible input data,including the ground-state polarizability,e...We present a semiempirical analytical model for the static polarizability of electronically excited atoms and molecules,which requires very few readily accessible input data,including the ground-state polarizability,elemental composition,ionization potential,and spin multiplicities of excited and ground states.This very simple model formulated in a semiclassical framework is based on a number of observed trends in polarizability of electronically excited compounds.To adjust the model,both accurate theoretical predictions and reliable measurements previously reported elsewhere for a broad range of multielectron species in the gas phase are utilized.For some representative compounds of general concern that have not yet attracted sufficient research interest,the results of our multireference second-order perturbation theory calculations are additionally engaged.We show that the model we developed has reasonable(given the considerable uncertainties in the reference data)accuracy in predicting the static polarizability of electronically excited species of arbitrary size and excitation energy.These findings can be useful for many applications,where there is a need for inexpensive and quick assessments of the static gas-phase polarizability of excited electronic states,in particular,when building the complex nonequilibrium kinetic models to describe the observed optical refractivity(dielectric permittivity)of nonthermal reacting gas flows.展开更多
The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium...The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium. The plasma screening of the Coulomb interaction is described by the Debye-Hiickel potential and the interaction between the valence electron and the atomic core is described by a model potential. The electron energies and wave functions for both the bound and continuum states are calculated by solving the SchrSdinger equation numerically using the symplectic integrator. The oscillator strengths, partial-wave, and total static dipole polarizabilities of the ground state and n ≤ 3 excited states of the lithium atom are calculated. Comparison of present results with those of other authors, when available, is made. The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing, unlike that for hydrogen-like ions, especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D = 10.3106a0, which is associated with the Cooper minima.展开更多
The analytical transfer matrix method （ATMM） is applied to calculating the critical radius τc and the dipole polarizability αd in two confined systems： the hydrogen atom and the Hulthēén potential. We find ...The analytical transfer matrix method （ATMM） is applied to calculating the critical radius τc and the dipole polarizability αd in two confined systems： the hydrogen atom and the Hulthēén potential. We find that there exists a linear relation between τe^1/2 and the quantum number nτ for a fixed angular quantum number l, moreover, the three bounds of αd（αd^K,αd^B,αd^U） satisfy an inequality：αd^K≤αd^B≤αd^U,A comparison betwen the ATMM,the exact numerical analysis, and the variational wavefunctions shows that our method works very well in the systems.展开更多
This paper reports on different physical and optical properties of Nd3+-doped bismuth borate glasses. The glasses containing Nd3+ in (25 - x)Bi2O3:20Li2O:20ZnO:35B2O3:xNd2O3 (where x = 1, 1.5, 2 mol%) have been prepar...This paper reports on different physical and optical properties of Nd3+-doped bismuth borate glasses. The glasses containing Nd3+ in (25 - x)Bi2O3:20Li2O:20ZnO:35B2O3:xNd2O3 (where x = 1, 1.5, 2 mol%) have been prepared by melt-quenching method. The amorphous nature of the glasses was confirmed by X-ray diffraction studies. The physical parameters like dielectric constant, refractive index, ionic concentration, oxygen-packing density, inter ionic distance, polaronradius, reflection loss, energy gap, molar refractivity, molar polarizability, electronic polarizability, optical basicity and field strength are computed. On the basis of the measured values of the density and refractive index, the Nd3+ ion concentration in glasses, the polarizability of oxide ions and optical basicity were theoretically determined. The theoretical value of average electronic polarizability and oxide ion polarizability were calculated by using Lorentz-Lorenz formula. Theoretical optical basicity of the glasses is evaluated based on equation proposed by Duffy and Ingram. The metallization criterion has also been calculated on the basis of refractive index and energy gap. The large value of metallization criterion indicates that the glass materials are insulators. The results obtained predict the nature of bonding in the present glasses and provide basis for developing new nonlinear optical material.展开更多
Simple models are proposed for the calculation of refractive index n and electronic polarizability α of AⅠBⅢC2Ⅵ and AⅡBⅣC2Ⅴ compounds of groups of chalcopyrite semiconductors from their energy gap data. The val...Simple models are proposed for the calculation of refractive index n and electronic polarizability α of AⅠBⅢC2Ⅵ and AⅡBⅣC2Ⅴ compounds of groups of chalcopyrite semiconductors from their energy gap data. The values family and 12 compounds of AⅡBⅣC2Ⅴ family are calculated for the work. The proposed models are applicable for the whole range of energy gap materials. The calculated values are compared with the available experimental and reported values. A fairly good agreement between them is obtained.展开更多
Both temperature dependence of polarizability and plasmon dispersion in unmagnetized metal （or semiconductor） electron gases are investigated in this paper. It is obtained that, with a continuous variation of temper...Both temperature dependence of polarizability and plasmon dispersion in unmagnetized metal （or semiconductor） electron gases are investigated in this paper. It is obtained that, with a continuous variation of temperature in a large region, the polarizability and dispersion change non-monotonously. The static polarizability X（q, w =0, μ, T） and dispersion wp（q, T） for finite T in three, two and one dimensional electron gases are calculated numerically. In addition, dispersion relation w（q） at a definite temperature （T ≠0） is similar to that at T = 0.展开更多
The polarizability（α） and second hyperpolarizability（γ） were systemically investigated for singlet diradical complex involving X（X=B,Al,Ga） atom.The results show that both the α and γ can be effectively tune...The polarizability（α） and second hyperpolarizability（γ） were systemically investigated for singlet diradical complex involving X（X=B,Al,Ga） atom.The results show that both the α and γ can be effectively tuned by varying the distance R（between compound A and a water molecule） and acceptor atom X.The lone pair of electrons from the O atom of the water molecule entered into the vacant p orbital of atom X,which increased the diradical character and led to the increase of the α and γ values.Furthermore,the polarizable continuum model（PCM） was used to test the effects of H2O and CCl4 solvents on the α and γ values.Both the α and γ values of the studied diradical complex 1a（1b,1c） in H2O and CCl4 were uniformly enhanced.And the solvent effects of H2O on either α or γ were larger than those of CCl4.展开更多
Based on the fully relativistic multiconfiguration Dirac-Hartree-Fock(MCDHF)method and the corresponding program package GRASP2018,a new program for calculating the polarizabilities is developed.As the first applicati...Based on the fully relativistic multiconfiguration Dirac-Hartree-Fock(MCDHF)method and the corresponding program package GRASP2018,a new program for calculating the polarizabilities is developed.As the first application,the static electric-dipole polarizabilities of the ground state 2s^(2)^(1)S_(0) and excited state 2s2p^(3)P_(0) of beryllium are calculated.By means of these polarizabilities,the blackbody radiation(BBR)shift of the 2s2p^(3)P_(0)→2s^(2)^(1)S_(0)clock transition is determined.The present results agree very well with other available theoretical results.展开更多
Nonlinear polarizability of erythrocytes in non-uniform alternating electric field (NUAEF) was proved theoretically and experimentally by dielectrophoresis method. The paper presents experimental evidence of the nonli...Nonlinear polarizability of erythrocytes in non-uniform alternating electric field (NUAEF) was proved theoretically and experimentally by dielectrophoresis method. The paper presents experimental evidence of the nonlinear polarizability of erythrocytes in the non-uniform alternating electric field. The rotation of erythrocyte around its own axis at more than one revolution per second in the non-uniform alternating electric field in the frequency range and the electric field intensity?is the evidence of its nonlinear polarizability. The theoretical analysis of the density of electric charges capable of overcoming the membrane potential was carried out on the basis of statistical mechanics, the thermal equilibrium in which the particle stays. The nonlinear polarizability of the erythrocyte emerges if the voltage on the membrane exceeds?, which was theoretically proved. The alternating electric field from the donor erythrocyte with the amplitude exceeding forms the constant component of the current? in the cytoplasm of the recipient erythrocyte whose energy can be considered as a signal one. The nonlinear equivalent electric circuit of the cell was proposed.展开更多
QSAR methodology was used to assess the effects of lipophilicity (logP), molar volume (MV) and polarizability (pl) of the side chains at N2 and C5 of 20 known desoxy anthrapyrazoles on their in vitro anticancer activi...QSAR methodology was used to assess the effects of lipophilicity (logP), molar volume (MV) and polarizability (pl) of the side chains at N2 and C5 of 20 known desoxy anthrapyrazoles on their in vitro anticancer activity expressed as the negative logarithm of the inhibitory concentration of 50% of L1210 murine leukemia cell line (1/logIC50). The main data set shows poor correlations between biological response and the descriptors with exception of MV of the C5 side chain, where a moderate correlation was discerned ( =0.60, n = 18, two outliers). To extract more information regarding mechanism, the main data set was visually classified to three clusters depending on N2 side chain. Cluster 1 containing six 5-substituted 2-[(2-hydroxyethyl) amino] ethyl anthrapyrazoles;cluster 2 contains ten 5-subsitutes 2-(diethyl amino) ethyl anthrapyrazoles and cluster 3 contains four anthrapyrazoles with miscellaneous substituents at both N2 and C5. For cluster 1, MV and pl of C5 show high correlation with biological response (R2’s = 0.75 and 0.72 respectively) while logP gives a weak correlation (R2 = 0.44). For cluster 2, the correlations of logP and pl of C2side chain are higher (=0.66 and 0.62 respectively) compared with MV (=0.16). Cluster 3 shows very poor correlation with all descriptors (~0.3). This indicates mechanistic distinction between the three clusters. Derived descriptors which represent the difference between the descriptors of N2 and C5 side chains where used to explore the presence of interplay between these descriptors in affecting variability of the biological response.展开更多
基金Project supported by the grant of the Russian Science Foundation(Project No.22-29-00124)。
文摘A concise analytical model for the static dipole polarizability of ionized atoms and molecules is created for the first time.As input,it requires,alongside the polarizability of neutral counterpart of a given ion,only the charge and elemental composition.This physically motivated semiempirical model is based on a number of established regularities in polarizability of charged monatomic and polyatomic compounds.In order to adjust it,the results of quantum chemistry calculations and gas-phase measurements available for a broad range of ionized multielectron species are employed.To counteract the appreciable bias in the literature data toward polarizability of monoatomic ions,for some molecular ions of general concern the results of the authors'own density functional theory calculations are additionally invoked.A total of 541 data points are used to optimize the model.It is demonstrated that the model we suggested has reasonable(given the substantial uncertainties of the reference data)accuracy in predicting the static isotropic polarizability of arbitrarily charged ions of any size and atomic composition.The resulting polarizability estimates are found to achieve a coefficient of determination of 0.93 for the assembled data set.The created analytic tool is universally applicable and might be advantageous for some applications where there is an urgent need for rapid low-cost evaluation of the static gas-phase polarizability of ionized atoms and molecules.This is especially relevant to constructing the complex models of nonequilibrium chemical kinetics aimed at precisely describing the observable refractive index(dielectric permittivity)of plasma flows.The data sets that support the findings of this study are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.07526.
基金supported by the grant of the Russian Science Foundation(project No.22-29-00124)。
文摘We present a semiempirical analytical model for the static polarizability of electronically excited atoms and molecules,which requires very few readily accessible input data,including the ground-state polarizability,elemental composition,ionization potential,and spin multiplicities of excited and ground states.This very simple model formulated in a semiclassical framework is based on a number of observed trends in polarizability of electronically excited compounds.To adjust the model,both accurate theoretical predictions and reliable measurements previously reported elsewhere for a broad range of multielectron species in the gas phase are utilized.For some representative compounds of general concern that have not yet attracted sufficient research interest,the results of our multireference second-order perturbation theory calculations are additionally engaged.We show that the model we developed has reasonable(given the considerable uncertainties in the reference data)accuracy in predicting the static polarizability of electronically excited species of arbitrary size and excitation energy.These findings can be useful for many applications,where there is a need for inexpensive and quick assessments of the static gas-phase polarizability of excited electronic states,in particular,when building the complex nonequilibrium kinetic models to describe the observed optical refractivity(dielectric permittivity)of nonthermal reacting gas flows.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11005049,10979007,and 10974021)
文摘The static electric dipole polarizabilities of the ground state and n ≤ 3 excited states of a lithium atom embedded in a weekly coupled plasma environment are investigated as a function of the plasma screening radium. The plasma screening of the Coulomb interaction is described by the Debye-Hiickel potential and the interaction between the valence electron and the atomic core is described by a model potential. The electron energies and wave functions for both the bound and continuum states are calculated by solving the SchrSdinger equation numerically using the symplectic integrator. The oscillator strengths, partial-wave, and total static dipole polarizabilities of the ground state and n ≤ 3 excited states of the lithium atom are calculated. Comparison of present results with those of other authors, when available, is made. The results for the 2s ground state demonstrated that the oscillator strengths and the static dipole polarizabilities from np orbitals do not always increase or decrease with the plasma screening effect increasing, unlike that for hydrogen-like ions, especially for 2s→3p transition there is a zero value for both the oscillator strength and the static dipole polarizability for screening length D = 10.3106a0, which is associated with the Cooper minima.
基金Project supported by the National Natural Science Foundation of China （Grant No 60237010）, Municipal Scientific and Technological Development Project of Shanghai, China （Grant Nos 012261021 and 01161084） and the Applied Material Research and Development Program of Shanghai, China （Grant No 0111）.
文摘The analytical transfer matrix method （ATMM） is applied to calculating the critical radius τc and the dipole polarizability αd in two confined systems： the hydrogen atom and the Hulthēén potential. We find that there exists a linear relation between τe^1/2 and the quantum number nτ for a fixed angular quantum number l, moreover, the three bounds of αd（αd^K,αd^B,αd^U） satisfy an inequality：αd^K≤αd^B≤αd^U,A comparison betwen the ATMM,the exact numerical analysis, and the variational wavefunctions shows that our method works very well in the systems.
文摘This paper reports on different physical and optical properties of Nd3+-doped bismuth borate glasses. The glasses containing Nd3+ in (25 - x)Bi2O3:20Li2O:20ZnO:35B2O3:xNd2O3 (where x = 1, 1.5, 2 mol%) have been prepared by melt-quenching method. The amorphous nature of the glasses was confirmed by X-ray diffraction studies. The physical parameters like dielectric constant, refractive index, ionic concentration, oxygen-packing density, inter ionic distance, polaronradius, reflection loss, energy gap, molar refractivity, molar polarizability, electronic polarizability, optical basicity and field strength are computed. On the basis of the measured values of the density and refractive index, the Nd3+ ion concentration in glasses, the polarizability of oxide ions and optical basicity were theoretically determined. The theoretical value of average electronic polarizability and oxide ion polarizability were calculated by using Lorentz-Lorenz formula. Theoretical optical basicity of the glasses is evaluated based on equation proposed by Duffy and Ingram. The metallization criterion has also been calculated on the basis of refractive index and energy gap. The large value of metallization criterion indicates that the glass materials are insulators. The results obtained predict the nature of bonding in the present glasses and provide basis for developing new nonlinear optical material.
文摘Simple models are proposed for the calculation of refractive index n and electronic polarizability α of AⅠBⅢC2Ⅵ and AⅡBⅣC2Ⅴ compounds of groups of chalcopyrite semiconductors from their energy gap data. The values family and 12 compounds of AⅡBⅣC2Ⅴ family are calculated for the work. The proposed models are applicable for the whole range of energy gap materials. The calculated values are compared with the available experimental and reported values. A fairly good agreement between them is obtained.
基金supported by National Natural Science Foundation of China (No.10775055)
文摘Both temperature dependence of polarizability and plasmon dispersion in unmagnetized metal （or semiconductor） electron gases are investigated in this paper. It is obtained that, with a continuous variation of temperature in a large region, the polarizability and dispersion change non-monotonously. The static polarizability X（q, w =0, μ, T） and dispersion wp（q, T） for finite T in three, two and one dimensional electron gases are calculated numerically. In addition, dispersion relation w（q） at a definite temperature （T ≠0） is similar to that at T = 0.
基金Supported by the National Natural Science Foundation of China(No.20873017)the Natural Science Foundation of Jilin Province,China(No.20101154)
文摘The polarizability（α） and second hyperpolarizability（γ） were systemically investigated for singlet diradical complex involving X（X=B,Al,Ga） atom.The results show that both the α and γ can be effectively tuned by varying the distance R（between compound A and a water molecule） and acceptor atom X.The lone pair of electrons from the O atom of the water molecule entered into the vacant p orbital of atom X,which increased the diradical character and led to the increase of the α and γ values.Furthermore,the polarizable continuum model（PCM） was used to test the effects of H2O and CCl4 solvents on the α and γ values.Both the α and γ values of the studied diradical complex 1a（1b,1c） in H2O and CCl4 were uniformly enhanced.And the solvent effects of H2O on either α or γ were larger than those of CCl4.
基金Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0402300)the National Natural Science Foundation of China(Grant Nos.11774292,11804280,11874051,and 11864036)+1 种基金the Scientific Research Funding of the Higher Education Institutions of Gansu Province of China(Grant No.2018A-002)the Major Project of the Research Ability Promotion Program for Young Scholars of Northwest Normal University of China(Grant No.NWNU-LKQN2019-5)。
文摘Based on the fully relativistic multiconfiguration Dirac-Hartree-Fock(MCDHF)method and the corresponding program package GRASP2018,a new program for calculating the polarizabilities is developed.As the first application,the static electric-dipole polarizabilities of the ground state 2s^(2)^(1)S_(0) and excited state 2s2p^(3)P_(0) of beryllium are calculated.By means of these polarizabilities,the blackbody radiation(BBR)shift of the 2s2p^(3)P_(0)→2s^(2)^(1)S_(0)clock transition is determined.The present results agree very well with other available theoretical results.
文摘Nonlinear polarizability of erythrocytes in non-uniform alternating electric field (NUAEF) was proved theoretically and experimentally by dielectrophoresis method. The paper presents experimental evidence of the nonlinear polarizability of erythrocytes in the non-uniform alternating electric field. The rotation of erythrocyte around its own axis at more than one revolution per second in the non-uniform alternating electric field in the frequency range and the electric field intensity?is the evidence of its nonlinear polarizability. The theoretical analysis of the density of electric charges capable of overcoming the membrane potential was carried out on the basis of statistical mechanics, the thermal equilibrium in which the particle stays. The nonlinear polarizability of the erythrocyte emerges if the voltage on the membrane exceeds?, which was theoretically proved. The alternating electric field from the donor erythrocyte with the amplitude exceeding forms the constant component of the current? in the cytoplasm of the recipient erythrocyte whose energy can be considered as a signal one. The nonlinear equivalent electric circuit of the cell was proposed.
文摘QSAR methodology was used to assess the effects of lipophilicity (logP), molar volume (MV) and polarizability (pl) of the side chains at N2 and C5 of 20 known desoxy anthrapyrazoles on their in vitro anticancer activity expressed as the negative logarithm of the inhibitory concentration of 50% of L1210 murine leukemia cell line (1/logIC50). The main data set shows poor correlations between biological response and the descriptors with exception of MV of the C5 side chain, where a moderate correlation was discerned ( =0.60, n = 18, two outliers). To extract more information regarding mechanism, the main data set was visually classified to three clusters depending on N2 side chain. Cluster 1 containing six 5-substituted 2-[(2-hydroxyethyl) amino] ethyl anthrapyrazoles;cluster 2 contains ten 5-subsitutes 2-(diethyl amino) ethyl anthrapyrazoles and cluster 3 contains four anthrapyrazoles with miscellaneous substituents at both N2 and C5. For cluster 1, MV and pl of C5 show high correlation with biological response (R2’s = 0.75 and 0.72 respectively) while logP gives a weak correlation (R2 = 0.44). For cluster 2, the correlations of logP and pl of C2side chain are higher (=0.66 and 0.62 respectively) compared with MV (=0.16). Cluster 3 shows very poor correlation with all descriptors (~0.3). This indicates mechanistic distinction between the three clusters. Derived descriptors which represent the difference between the descriptors of N2 and C5 side chains where used to explore the presence of interplay between these descriptors in affecting variability of the biological response.
