GeH2分子振转光谱常数的从头算研究

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.

Ab Initio Study of Vibrotational Spectroscopic Constants of GeH2

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 centrifug...