Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Dipole Moment Derivatives and Infrared Intensities of SiH$_4$ and SiD$_4$

  • Kim, Kwan (Department of Chemistry, College of Natural Sciences, Seoul National University) ;
  • Lee, Hwi-Geon (Department of Chemistry, College of Natural Sciences, Seoul National University)
  • Published : 1985.04.20
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Abstract

The complete neglect of differential overlap (CNDO/2) approximate wavefunctions have been applied to select the preferred signs for the dipole moment derivatives of SiH$_{4}$ and SiD$_{4}$ in conjunction with the experimental alternatives. The apparent sign discrepancy from earlier report has been identified. The effective atomic charge for hydrogen was found to be X$_{H}$/e = 0.229, more than two times larger in comparison with the values of typical hydrocarbons like CH$_{4}$. The anomalously large effective hydrogen charge was interpreted based on a quantum mechanical model as well as the value of atom anisotropy relative to effective atomic charge.

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