Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Ab initio Effective Core Potential Calculations for Silane and Chlorosilanes

  • Lee, Sang-Yeon (Department of Chemistry, Korea Advanced Institute of Science and Technology) ;
  • Lee, Yoon-Sup (Department of Chemistry, Korea Advanced Institute of Science and Technology)
  • Published : 1986.06.20
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Abstract

The electronic structures of silane and chlorosilanes are studied by the SCF calculations using effective core potentials (ECP's). The results obtained with ECP's are in good agreement with corresponding all electron calculations demonstrating the reliability of ECP employed. The importance of polarization functions for the second row atoms is also evident in this study. The SCF calculations of silane and chlorosilanes are useful in qualitative understanding of many chemical properties since many trends are correctly obtained with the polarization functions included in basis sets of reasonable size.

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