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 electronic structure of nitrogen trifluoride was investigated by combining the high-resolution electron momentum spectroscopy with the high-level calculations. The experimental binding energy spectra and the momen...The electronic structure of nitrogen trifluoride was investigated by combining the high-resolution electron momentum spectroscopy with the high-level calculations. The experimental binding energy spectra and the momentum distributions of each orbital were compared with the results of Hartree-Fock, density functional theory （DFT）, and symmetry-adapted- cluster configuration-interaction （SAC-CI） methods. SAC-CI and DFT-B3LYP with the aug-cc-pVTZ basis set can well reproduce the binding energy spectra and the observed momentum distributions of the valence orbitals except 1 a2 and 4e orbitals. It was found that the calculated momentum distributions using DFT-B3LYP are even better than those using the high-level SAC-CI method.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
基金supported by the Scientific Foundation of Education Department in Yunnan Province, China (07Z11621)Innovation Foundationfor New Researchers in Dali University, China (KY421040)~~
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supported by the National Natural Science Foundation of China(Grant No.11174175)the Tsinghua University Initiative Scientific Research Program,China
文摘The electronic structure of nitrogen trifluoride was investigated by combining the high-resolution electron momentum spectroscopy with the high-level calculations. The experimental binding energy spectra and the momentum distributions of each orbital were compared with the results of Hartree-Fock, density functional theory （DFT）, and symmetry-adapted- cluster configuration-interaction （SAC-CI） methods. SAC-CI and DFT-B3LYP with the aug-cc-pVTZ basis set can well reproduce the binding energy spectra and the observed momentum distributions of the valence orbitals except 1 a2 and 4e orbitals. It was found that the calculated momentum distributions using DFT-B3LYP are even better than those using the high-level SAC-CI method.
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.
