Full quantum mechanical calculations are performed to determine the broadening in the far wings of the cesium D1 and D2 line shapes arising from elastic collisions of Cs atom with inert helium atoms. The potential ene...Full quantum mechanical calculations are performed to determine the broadening in the far wings of the cesium D1 and D2 line shapes arising from elastic collisions of Cs atom with inert helium atoms. The potential energy curves of the low-lying CsHe molecular states, as well as the related transition dipole moments, are carefully computed from ab initio methods based on state-averaged complete active space self-consistent field-multireference configuration interaction(SACASSCF-MRCI) calculations, involving the spin-orbit effect, and taking into account the Davidson and BSSE corrections.The absorption and emission reduced coefficients are determined in the temperature and wavelength ranges of 323-3000 K and 800-1000 nm, respectively. Both profiles of the absorption and the emission are dominated by the free-free transitions,and exhibit a satellite peak in the blue wing near the wavelength 825 nm, attributed to B^2Σ1/2^+→ X^2Σ1/2^+/transitions. The results are in good agreement with previous experimental and theoretical works.展开更多
Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and doub...Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.展开更多
Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and ...Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.展开更多
The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom st...The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom state instead of one-electron state and a potential function with many-atom interactions instead of Schrodinger equation. The atomic state of pure metals can be constructed by some basic atomic states which obey the Pauli exclusion principle. The electronic structure of Cu metal which is [Ar](3d_n)^(4.89)(3d_c)^(4.77)(4s_f)^(1.34) has been determined by self-conslstency method. Theoretical values of many properties of Cu metal, such as lattice constant, cohesive energy, bulk modulus and temperature dependence of thermal expansion coefficient calculated according to this electronic structure are in good agreement with experiments.展开更多
According to one-atom theory of pure metals,the electronic structure of hcp α-Co has been determined to be [Ar](3dn)0.46(3dm)1.86(3dc)5045(3se)0.03(4sf)1.30.The potential curve,cohesiw energy,lattice parameter,magnet...According to one-atom theory of pure metals,the electronic structure of hcp α-Co has been determined to be [Ar](3dn)0.46(3dm)1.86(3dc)5045(3se)0.03(4sf)1.30.The potential curve,cohesiw energy,lattice parameter,magnetism,elasticity and temperature dependences of specific heat and linear thermal expansion coefficient of the hcp α-Co are calculated.The theoretical values of these properties are compared with those obtained from experiments and calculated by LSDA and GGA methods.Three possible states ψβ(dn→dc),ψβ(dm→dc) and ψβ(sf→dc) for fcc β-Co are designed.The conversion of hcp α-Co→fcc β-Co occurs due to the increase of covalent electrons in state t2g Because the differences in the states,bond parameters and properties between hcp α-Co and fcc β-Co are very small,the two forms normally coexist at room temperature.展开更多
文摘Full quantum mechanical calculations are performed to determine the broadening in the far wings of the cesium D1 and D2 line shapes arising from elastic collisions of Cs atom with inert helium atoms. The potential energy curves of the low-lying CsHe molecular states, as well as the related transition dipole moments, are carefully computed from ab initio methods based on state-averaged complete active space self-consistent field-multireference configuration interaction(SACASSCF-MRCI) calculations, involving the spin-orbit effect, and taking into account the Davidson and BSSE corrections.The absorption and emission reduced coefficients are determined in the temperature and wavelength ranges of 323-3000 K and 800-1000 nm, respectively. Both profiles of the absorption and the emission are dominated by the free-free transitions,and exhibit a satellite peak in the blue wing near the wavelength 825 nm, attributed to B^2Σ1/2^+→ X^2Σ1/2^+/transitions. The results are in good agreement with previous experimental and theoretical works.
文摘Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.
文摘Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.
基金Project supported by the Science Foundation of China National Nonferrous Metals Industry Corporation.
文摘The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom state instead of one-electron state and a potential function with many-atom interactions instead of Schrodinger equation. The atomic state of pure metals can be constructed by some basic atomic states which obey the Pauli exclusion principle. The electronic structure of Cu metal which is [Ar](3d_n)^(4.89)(3d_c)^(4.77)(4s_f)^(1.34) has been determined by self-conslstency method. Theoretical values of many properties of Cu metal, such as lattice constant, cohesive energy, bulk modulus and temperature dependence of thermal expansion coefficient calculated according to this electronic structure are in good agreement with experiments.
基金Project supported by the National Natural Science Foundation of China.
文摘According to one-atom theory of pure metals,the electronic structure of hcp α-Co has been determined to be [Ar](3dn)0.46(3dm)1.86(3dc)5045(3se)0.03(4sf)1.30.The potential curve,cohesiw energy,lattice parameter,magnetism,elasticity and temperature dependences of specific heat and linear thermal expansion coefficient of the hcp α-Co are calculated.The theoretical values of these properties are compared with those obtained from experiments and calculated by LSDA and GGA methods.Three possible states ψβ(dn→dc),ψβ(dm→dc) and ψβ(sf→dc) for fcc β-Co are designed.The conversion of hcp α-Co→fcc β-Co occurs due to the increase of covalent electrons in state t2g Because the differences in the states,bond parameters and properties between hcp α-Co and fcc β-Co are very small,the two forms normally coexist at room temperature.
