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Werner, H.J., Knowles, P.J., Lindh, R., Manby, F.R., Schütz, M., Celani, P., Korona, T., Rauhut, G., Amos, R.D., Bernhardsson, A., Berning, A., Cooper, D.L., Deegan, M.J.O., Dobbyn, A.J., Eckert, F., Hampel, C., Hetzer, G., Lloyd, A.W., McNicholas, S.J., Meyer, W., Mura, M.E., Nicklass, A., Palmieri, P., Pitzer, R., Schumann, U., Stoll, H., Stone, A.J., Tarroni, R. and Thorsteinsson, T. (2012) MOLPRO: A Package of Ab-Initio Programs.
has been cited by the following article:
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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.
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