摘要
选用ＳＴＯ４Ｇ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.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
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
关键词
振子度
自洽场
氧化镁
氢化镁
分子电子态
Oscillator Strength
STO 4G double ζ
expansive basis set
SCF method
CI calculation
