Spin-Orbit Electronic Structure of the ScBr Molecule  

作　　者：Alaa Hamdan Mahmoud Korek 

机构地区：[1]不详

出　　处：《Journal of Modern Physics》2011年第10期1172-1177,共6页现代物理（英文）

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.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.

关 键 词：ScBr MOLECULE ab INITIO CALCULATION SPIN-ORBIT CALCULATION Potential Energy Curves Spectroscopic CONSTANTS 

分 类 号：O6[理学—化学]