Theoretical Calculation of the Low-Lying Electronic States of the Molecule BaS

• 作者: Ghassan Younes Mahmoud Korek Nayla El-Kork Sally Shawa
• 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 VIBRATION-ROTATION CALCULATION
• 年，卷（期）: 2015,（5）
• 页码范围: 610-621
• 页数: 12页
• 分类号: O6

摘要

Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction (MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been used to investigate the potential energy curves for the 12 low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/-) of the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been calculated for these electronic states. The eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constant Dv and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. Nine 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.