<i>Ab-Initio</i> Calculations of 27 Electronic States of the BP⁺ Ion-Molecule

Abstract

The theoretical investigation of the potential energy curves, in the representation 2s+1 Λ (+/-) , of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ω e , the inter-nuclear distance at equilibrium R e , the rotational constant B e , the electronic energy with respect to the minimum ground state energy T e , and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP + molecular ion in both experimental and theoretical research.