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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 3
BKCSDE 7(3)
March 20, 1986 

 
Title
Ab initio Effective Core Potential Calculations for Silane and Chlorosilanes
Author
Sang Yeon Lee, Yoon Sup Lee*
Keywords
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.
Page
218 - 224
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