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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