Analytical potential energy function and spectroscopy parameters for B1\Pi state of KH

Jingjuan Liang; Chuanlu Yang; Lizhi Wang; Qinggang Zhang

doi:doi:10.3788/col201109.120201

Chinese Optics Letters, 2011, 9 (12): 120201, Published Online: Oct. 20, 2011

Analytical potential energy function and spectroscopy parameters for B1\Pi state of KH

论文大纲

Jingjuan Liang Chuanlu Yang Lizhi Wang Qinggang Zhang

Author Affiliations

020.2070 Effects of collisions 300.6390 Spectroscopy, molecular

Abstract

Multi-reference configuration interaction is used to produce potential energy curves (PECs) for the excited B1\Pi 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 B1| 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.

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Jingjuan Liang, Chuanlu Yang, Lizhi Wang, Qinggang Zhang. Analytical potential energy function and spectroscopy parameters for B1\Pi state of KH[J]. Chinese Optics Letters, 2011, 9(12): 120201.

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