Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride

作者：Pang, Wei-xiu; Sun, Yun-bin^*; Zhao, Jian-jun; Lu, Yi

来源：Chinese Journal of Chemical Physics, 2016, 29(6): 657-662.

DOI：10.1063/1674-0068/29/cjcp1604076

• Anharmonic force field
• Spectroscopic constants
• Germanium dichloride

Ab initio study of the equilibrium structure, spectroscopy constants, and anharmonic force field for several isotopomers of germanium dichloride ((GeCl2)-Ge-70, (GeCl2)-Ge-72, and (GeCl2)-Ge-76) have been carried out at the MP2 and CCSD(T) levels of theory using cc-pVTZ basis set. The calculated geometries, rotational constants, vibration-rotation interaction constants, harmonic frequencies, anharmonic constants, quartic and sextic centrifugal distortion constants, cubic and quartic force constants are compared with experimental data. For small mass differences of the Ge isotopes, the isotopic effects for germanium dichloride are much weaker. The agreements are satisfactory for these two methods, but the deviations of CCSD(T) results are slightly larger than that of MP2, because of CCSD(T)'s inadequate treatment of electron correlation in hypervalent Cl atom.

• 出版日期2016-12
• 单位内蒙古大学; 内蒙古科技大学包头师范学院