By calculating the energy distribution of electrons reaching the photocathode surface and solving the Schrodinger equation that describes the behavior of an electron tunneling through the surface potential barrier,we ...By calculating the energy distribution of electrons reaching the photocathode surface and solving the Schrodinger equation that describes the behavior of an electron tunneling through the surface potential barrier,we obtain an equation to calculate the emitted electron energy distribution of transmission-mode NEA GaAs photocathodes. Accord- ing to the equation,we study the effect of cathode surface potential barrier on the electron energy distribution and find a significant effect of the barrier-Ⅰ thickness or end height,especially the thickness,on the quantum efficiency of the cath- ode. Barrier Ⅱ has an effect on the electron energy spread, and an increase in the vacuum level will lead to a narrower electron energy spread while sacrificing a certain amount of cathode quantum efficiency. The equation is also used to fit the measured electron energy distribution curve of the transmission-mode cathode and the parameters of the surface barri- er are obtained from the fitting. The theoretical curve is in good agreement with the experimental curve.展开更多
The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and t...The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and the anionic stability of the hydrotalcites was investigated. The charge density of the layer and the distance between the adjacent anions varied with the molar ratio of Al^3＋/（Mg^2＋ ＋ Al^3＋）. Anionic potential energy depended on the charge and size of the anions. Calculation results remained consistent with thermal stability and the ion exchange ability reported. This model is able to predict anionic stability of the hydrotalcites.展开更多
In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppress...In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppression about the quasi-energy spectrum, the dynamic nonlocalization, and the electron oscillation behavior between two bands.展开更多
The vibrational levels and potential energy surface of a stable structure for S2O in the excited electronic states C^1A＇ were carried out with algebraic method. The vibrational spectra were obtained （with total quan...The vibrational levels and potential energy surface of a stable structure for S2O in the excited electronic states C^1A＇ were carried out with algebraic method. The vibrational spectra were obtained （with total quantum number v=20） by fitting 30 spectra data. The fitted rms（root mean square） error based on the Hamiltonian witb 9 parameters was 2.40 cm^-1. The dissociation energy and force constant were also determined by the analytical potential energy surface. The method is proved to be effective by comparing these results with the experimental data.展开更多
A new modified formulation of the Additivity Rule (AR) was proposed to calculate the total electron scattering cross sections for CH4, CO2, NO2, and N2O, considering the overlapping between atoms in molecules and the ...A new modified formulation of the Additivity Rule (AR) was proposed to calculate the total electron scattering cross sections for CH4, CO2, NO2, and N2O, considering the overlapping between atoms in molecules and the not fully transparency of the molecules. The present calculation covers the range of impact energy from 10 to 3000 eV. The results are compared with experimental data and other theories where available. The atoms are presented by spherical complex optical potential, which is composed of static, exchange, polarization, and absorption terms.展开更多
The potential energy curves of the molecule CdS have been calculated for 245 internuclear distances in the range 2.15 A 〈 r ≤6.471 A for 17 states in the representation 2S＋lA（±）via CASSCF method. Multirefere...The potential energy curves of the molecule CdS have been calculated for 245 internuclear distances in the range 2.15 A 〈 r ≤6.471 A for 17 states in the representation 2S＋lA（±）via CASSCF method. Multireference CI calculations （single and double excitations with Davidson corrections） were performed by using Gaussian basis sets for the two considered atoms. The potential energy curves, the harmonic frequency ωe, the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te and the static dipole moment have been calculated. The comparison of these values to the available data in the literature shows a good agreement. To the best of our knowledge, eleven electronic states have been investigated here for the first time.展开更多
We investigated the electronic energy band and transport features of graphene superlattice with periodically modulated magnetic vector potential and electrostatic potential. It is found that both parallel magnetic vec...We investigated the electronic energy band and transport features of graphene superlattice with periodically modulated magnetic vector potential and electrostatic potential. It is found that both parallel magnetic vector potential and electrostatic potential can decisively shift Dirac point in a different way, which may be an efficient way to achieve electron or hole filter. We a/so find that applying modulated parallel and anti-parallel magnetic vector potential to the electrons can efficiently change electronic states between pass and stop states, which can be useful in designing electron or hole switches and lead to large magneto-resistance.展开更多
In this paper, potential energy curves for the X1∑＋, a3П, a＇∑＋, da△, A1П and I∑- states of CO have been calculated using complete active space se1f-consistent field and multi-reference configuration interacti...In this paper, potential energy curves for the X1∑＋, a3П, a＇∑＋, da△, A1П and I∑- states of CO have been calculated using complete active space se1f-consistent field and multi-reference configuration interaction methods. The calculations have been performed at 108 nuclear separations from 0.7 to 4.0 A by the aug-cc-PVSZ basis set. Spectroscopic constants for the six low-lying electronic states are found in good agreement with experimental data. The vibrational states of the X1∑＋ and A1П states are also calculated, which are reliable and accurate by comparison with the experimental data and the other theoretical values. The transition dipole moment （TDM） shows that the TDM of the two states （X1∑＋→A1П）are reduced strongly with increase of bond length.展开更多
文摘By calculating the energy distribution of electrons reaching the photocathode surface and solving the Schrodinger equation that describes the behavior of an electron tunneling through the surface potential barrier,we obtain an equation to calculate the emitted electron energy distribution of transmission-mode NEA GaAs photocathodes. Accord- ing to the equation,we study the effect of cathode surface potential barrier on the electron energy distribution and find a significant effect of the barrier-Ⅰ thickness or end height,especially the thickness,on the quantum efficiency of the cath- ode. Barrier Ⅱ has an effect on the electron energy spread, and an increase in the vacuum level will lead to a narrower electron energy spread while sacrificing a certain amount of cathode quantum efficiency. The equation is also used to fit the measured electron energy distribution curve of the transmission-mode cathode and the parameters of the surface barri- er are obtained from the fitting. The theoretical curve is in good agreement with the experimental curve.
文摘The electrostatic potential energy model of hydrotalcites was based on the theory of crystallography. The anionic potential energy of MgAl-hydrotalcites, with 20 layers and 2107 anions per layer, was calculated, and the anionic stability of the hydrotalcites was investigated. The charge density of the layer and the distance between the adjacent anions varied with the molar ratio of Al^3＋/（Mg^2＋ ＋ Al^3＋）. Anionic potential energy depended on the charge and size of the anions. Calculation results remained consistent with thermal stability and the ion exchange ability reported. This model is able to predict anionic stability of the hydrotalcites.
文摘In this paper, we study the dynamic behavior and quasi-energy spectrum of multiband superlattice Bloch electrons in quantum kicked potential. We show analytically and numerically the avoided crossing and band suppression about the quasi-energy spectrum, the dynamic nonlocalization, and the electron oscillation behavior between two bands.
基金This work Was supported by the National Natural Science Foundation of China（NSFCNo.10474050）.
文摘The vibrational levels and potential energy surface of a stable structure for S2O in the excited electronic states C^1A＇ were carried out with algebraic method. The vibrational spectra were obtained （with total quantum number v=20） by fitting 30 spectra data. The fitted rms（root mean square） error based on the Hamiltonian witb 9 parameters was 2.40 cm^-1. The dissociation energy and force constant were also determined by the analytical potential energy surface. The method is proved to be effective by comparing these results with the experimental data.
文摘A new modified formulation of the Additivity Rule (AR) was proposed to calculate the total electron scattering cross sections for CH4, CO2, NO2, and N2O, considering the overlapping between atoms in molecules and the not fully transparency of the molecules. The present calculation covers the range of impact energy from 10 to 3000 eV. The results are compared with experimental data and other theories where available. The atoms are presented by spherical complex optical potential, which is composed of static, exchange, polarization, and absorption terms.
文摘The potential energy curves of the molecule CdS have been calculated for 245 internuclear distances in the range 2.15 A 〈 r ≤6.471 A for 17 states in the representation 2S＋lA（±）via CASSCF method. Multireference CI calculations （single and double excitations with Davidson corrections） were performed by using Gaussian basis sets for the two considered atoms. The potential energy curves, the harmonic frequency ωe, the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te and the static dipole moment have been calculated. The comparison of these values to the available data in the literature shows a good agreement. To the best of our knowledge, eleven electronic states have been investigated here for the first time.
基金Supported by the Key Program of the National Natural Science Foundation of China under Grant No. 10832005
文摘We investigated the electronic energy band and transport features of graphene superlattice with periodically modulated magnetic vector potential and electrostatic potential. It is found that both parallel magnetic vector potential and electrostatic potential can decisively shift Dirac point in a different way, which may be an efficient way to achieve electron or hole filter. We a/so find that applying modulated parallel and anti-parallel magnetic vector potential to the electrons can efficiently change electronic states between pass and stop states, which can be useful in designing electron or hole switches and lead to large magneto-resistance.
基金Project Supported by the Fundamental Research Funds for the Central Universities and the National Natural Science Foundation of China under Grant No. 61102024
文摘In this paper, potential energy curves for the X1∑＋, a3П, a＇∑＋, da△, A1П and I∑- states of CO have been calculated using complete active space se1f-consistent field and multi-reference configuration interaction methods. The calculations have been performed at 108 nuclear separations from 0.7 to 4.0 A by the aug-cc-PVSZ basis set. Spectroscopic constants for the six low-lying electronic states are found in good agreement with experimental data. The vibrational states of the X1∑＋ and A1П states are also calculated, which are reliable and accurate by comparison with the experimental data and the other theoretical values. The transition dipole moment （TDM） shows that the TDM of the two states （X1∑＋→A1П）are reduced strongly with increase of bond length.
