Spin-Orbit Electronic Structure of the ScBr Molecule

• 作者: Alaa Hamdan Mahmoud Korek
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: ScBr MOLECULE ab INITIO CALCULATION SPIN-ORBIT CALCULATION Potential Energy CURVES Spectroscopic CONSTANTS
• 年，卷（期）: 2011,（10）
• 页码范围: 1172-1177
• 页数: 6页
• 分类号: O6

摘要

A theoretical investigation of the spin-orbit electronic states of the molecule ScBr has been performed via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Spin-orbit effects have been introduced through semi-empirical spin orbit pseudo-potential for scandium while they have been neglected for bromine. Potential energy curves for 42 electronic states in the representation Ω(±) have been determined along with the corresponding spectroscopic constants. The comparison of the present results with those available in the literature shows a good agreement. New results have been investigated in present work for 30 electronic states in the representation Ω(±) for the first time.