摘要
Multi-reference configuration interaction is used to produce potential energy curves （PECs） for the excited B1FI state of KH molecule. To investigate the correlation effect of core-valence electrons, five schemes are employed which include the different correlated electrons and different active spaces. The PECs are fitted into analytical potential energy functions （APEFs）. The spectroscopic parameters, ro-vibrational levels, and transition frequencies are determined based on the APEFs and compared with available experimental and theoretical data. The molecular properties for B1II obtained in this letter, which are better than those available in literature, can be reproduced with calculations using the suitable correlated electrons and active space of orbitals.
Multi-reference configuration interaction is used to produce potential energy curves （PECs） for the excited B1FI state of KH molecule. To investigate the correlation effect of core-valence electrons, five schemes are employed which include the different correlated electrons and different active spaces. The PECs are fitted into analytical potential energy functions （APEFs）. The spectroscopic parameters, ro-vibrational levels, and transition frequencies are determined based on the APEFs and compared with available experimental and theoretical data. The molecular properties for B1II obtained in this letter, which are better than those available in literature, can be reproduced with calculations using the suitable correlated electrons and active space of orbitals.
基金
supported by the National Natural Science Foundation of China (Nos. 10974078,10674114,and 10874104)
the Research Fund for the Doctoral Program of Higher Education of China (No.20093704110001)
