Theoretical Study of the Triplet Electronic States of the BP Molecule

• 作者: Mahdi Mansour Mahmoud Korek Nayla El-Kork
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: Ab INITIO Calculation Electronic Structure Spectroscopic CONSTANTS Potential Energy CURVES DIPOLE MOMENTS
• 年，卷（期）: xdwlyw_2015,（8）
• 页码范围: 1156-1161
• 页数: 6页
• 分类号: O6

摘要

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.