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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 22, Number 2
JKCSEZ 22(2)
April 20, 1978 

 
Title
Calculation of the Polarizability for Simple Molecules by the Variation Method

변분법에 의한 간단한 분자의 편극율의 계산
Author
Sangwoon Ahn

안상운
Keywords
Abstract
변분법을 이용하여 NH3, BH3, HCN, C2H2, C2H4, PO, PO-, 및 CO 분자에 대한 편극율을 계산하였다. α∬ 값은 CNDO/2, MINDO/1, MINDO/2 보다 실험치에 가까운 값을 얻었지만 α⊥은 좋은 값을 얻지 못했다.

The polarizability tensor components for NH3, BH3, HCN, C2H2, C2H4, PO, PO- and CO molecules are calculated by the variation method. The parallel components of the polarizability are closer to the experimental values than those of CNDO/2, MINDO/1 and MINDO/2, but the perpendicuar components of the polarizability are not closer to the experimental values than those of the other methods.

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