TITLE:
Theoretical Study of the Triplet Electronic States of the BP Molecule
AUTHORS:
Mahdi Mansour, Nayla El-Kork, Mahmoud Korek
KEYWORDS:
Ab Initio Calculation, Electronic Structure, Spectroscopic Constants, Potential Energy Curves, Dipole Moments
JOURNAL NAME:
Journal of Modern Physics,
Vol.6 No.8,
July
28,
2015
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 ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, 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.