Wei-xiu Pang, Yun-bin Sun, Jian-jun Zhao, Yi Lu. Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 657-662. doi: 10.1063/1674-0068/29/cjcp1604076
Citation: Wei-xiu Pang, Yun-bin Sun, Jian-jun Zhao, Yi Lu. Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 657-662. doi: 10.1063/1674-0068/29/cjcp1604076

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

doi: 10.1063/1674-0068/29/cjcp1604076
  • Received Date: 2016-04-14
  • Rev Recd Date: 2016-06-23
  • Ab initio study of the equilibrium structure, spectroscopy constants, and anharmonic force field for several isotopomers of germanium dichloride (70GeCl2, 72GeCl2, and 76GeCl2) 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.
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Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride

doi: 10.1063/1674-0068/29/cjcp1604076

Abstract: Ab initio study of the equilibrium structure, spectroscopy constants, and anharmonic force field for several isotopomers of germanium dichloride (70GeCl2, 72GeCl2, and 76GeCl2) 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.

Wei-xiu Pang, Yun-bin Sun, Jian-jun Zhao, Yi Lu. Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 657-662. doi: 10.1063/1674-0068/29/cjcp1604076
Citation: Wei-xiu Pang, Yun-bin Sun, Jian-jun Zhao, Yi Lu. Ab initio Study of Anharmonic Force Field and Spectroscopic Constants for Germanium Dichloride[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 657-662. doi: 10.1063/1674-0068/29/cjcp1604076
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