GeH_2分子振转光谱常数的从头算研究  

Ab Initio Study of Vibrotational Spectroscopic Constants of GeH_2

作　　者：郭玉荣[1] 王美山[1] 孙玉婷[1] 朱子亮[1] 

机构地区：[1]鲁东大学物理学院,山东烟台264039

出　　处：《鲁东大学学报（自然科学版）》2011年第1期32-36,共5页Journal of Ludong University:Natural Science Edition

基　　金：国家自然科学基金(11074103);鲁东大学学科建设基金

摘　　要：用B3LYP,B3PW91和MP2方法分别在cc-pVTZ和cc-pVQZ基组水平下计算了GeH2分子的光谱常数,将计算得到的平衡几何结构、基态转动常数、基频和谐频、部分四次离心畸变常数和振转相互作用常数与相应的实验数据或理论值进行了比较,并对其它的四次离心畸变常数、六次离心畸变常数、平衡转动常数及非谐性常数进行了预测.结果显示,由密度泛函理论计算的数据与实验值吻合得很好,因此,用密度泛函理论预测GeH2分子的光谱常数是可靠的.The spectroscopic constants of GeH2 have been computed at B3LYP,B3PW91 and MP2 methods using two basis sets cc-pVTZ and cc-pVQZ,respectively.The computed equilibrium geometries,ground-state rotational constants,fundamental and harmonic vibrational frequency,part of quartic centrifugal distortion constants and vibration-rotation interaction constants are compared with the corresponding experimental data or the previous theoretical values.The other quartic centrifugal distortion constants,the sextic centrifugal distortion constants,equilibrium rotational constants and anharmonic constants also given as prediction.The results show that the data from the density functional theory calculations have a good agreement with experimental data,and therefore the prediction of GeH2 employed density functional theory are reliable.

关 键 词：从头算 GeH2 振转光谱常数 平衡几何结构 

分 类 号：O433.4[机械工程—光学工程]