Abstract

Multi-reference configuration interaction is used to produce potential energy curves (PECs) for the excited B<sup>1</sup>Π 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 B<sup>1</sup>Π 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.

© 2011 Chinese Optics Letters

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