MgO分子B^1Σ^+-X^1Σ^+带系及MgH分子A^2Π-X^2Σ^+带系振子强度的计算  

THEORETICAL CALCULATION OF THE OSCILLATOR STRENGTH OF THE B 1Σ +-X 1Σ + BAND SYSTEM OF MgO MOLECULE AND THAT OF THE A 2Π-X 2Σ + BAND SYSTEM OF MgH MOLECULE

作　　者：张中明[1] 普小云[1] 周曙白[1] 

机构地区：[1]云南大学物理系

出　　处：《原子与分子物理学报》1999年第2期281-286,共6页Journal of Atomic and Molecular Physics

基　　金：云南省自然科学基金

摘　　要：选用ＳＴＯ４Ｇ双ζ扩展基组，用单组态自洽场方法计算分子轨道，然后作较大规模的组态相互作用计算，得到分子电子态的能量和波函数。在偶极近似下，进一步计算了ＭｇＯ分子Ｂ１Σ＋－Ｘ１Σ＋带系及ＭｇＨ分子Ａ２Π－Ｘ２Σ＋带系的振子强度，其值分别为ｆ１＝１．６２２×１０－３，ｆ２＝１．８１４×１０－３。Using STO 4G double ζ expansive basis set, calculate the molecular orbits with a single configuration by SCF method. Then, obtain the energies and wavefunctions of electronic states of molecule by means of CI method on a larger scale of configurations. The Oscillator Strength of the B 1Σ +-X 1Σ + band system of MgO molecule and that of the A 2Π-X 2Σ + band system of MgH molecule are found under couplepole approximation. Their values are f 1=1.622×10 -3 and f 2=1.814×10 -3 , respectively.

关 键 词：振子度 自洽场 氧化镁 氢化镁 分子电子态 

分 类 号：O561.3[理学—原子与分子物理]