Theoretical Study of the Triplet Electronic States of the BP Molecule

Nayla El-Kork,Mahdi Mansour,Mahmoud Korek

doi:10.4236/jmp.2015.68119

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.

Highlights

The molecular III-V family have many unique chemical and physical properties, boron phosphate has a good translucent, good adhesion, smaller index of ionicity and low internal stress level
When a Complete Active Space Self Consistent Field (CASSCF) wavefunction is used for a MRCISD calculation, the number of configuration state function (CSF) may be too many to deal with, so one procedure used to reduce the amount of computations is the internally contracted MRCI
The theoretical study of the low-lying singlet and triplet electronic states of the molecule BP have been studied by using the state averaged Complete Active Space Self-Consistent Field (CASSCF) procedure [17] [18] followed by a Multireference Doubly and Singly Configuration Interaction MRDSCI+Q with Davidson correction [19]-[22]

Summary

Introduction

The molecular III-V family have many unique chemical and physical properties, boron phosphate has a good translucent, good adhesion, smaller index of ionicity and low internal stress level. It constitutes an excellent example of an almost perfect covalence heteronuclear diatomic molecule. Constitutes an excellent example of an almost perfect covalence heteronuclear diatomic molecule This low-heteropolarity gives striking features to the BP system. Many experimental studies were done on diatomic molecules by considering either one electronegative and one electropositive atom or two electronegative atoms. No extensive studies were done on diatomic molecules of two atoms belonging to electropositive groups [1].

Methods

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Conclusion