Theoretical Study of the Triplet Electronic States of the BP Molecule

Abstract

The Complete Active Space Self Consistent Field (CASSCF) with Multi Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI + Q method has been used to investigate the potential energy curves of the 17 low-lying triplet electronic states of the molecule BP. The harmonic vibrational frequency ω e , the inter-nuclear distance at equilibrium Re, the rotational constant B e , the electronic energy with respect to the minimum ground state energy T e , and the permanent dipole moment have been also calculated. A literature review shows a strong correlation between our investigated data and those previously published either theoretically or experimentally. This work introduces, for the first time, a study of 14 new electronic states. Our spectroscopic data can be a conducive to further work on BP molecule in both experimental and theoretical research.