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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 16, Number 5
JKCSEZ 16(5)
October 20, 1972 
 
Title
 Calculation of the Force Constants of Heteronuclear Diatomic Molecules by Use One Center Function. Ⅱ. Cubic Force Constants

일점전개함수에 의한 Heteronuclear Diatomic Molecules의 Force Constants의 계산 Ⅱ. Cubic Force Constants
Author
 Hojing Kim, Hie-Joon Kim

김호징, 김희준
Keywords
Abstract
 LiH, BeH, BH, CH, NH 및 OH 등의 heteronuclear diatomic molecules의 quadratic force constants를 Bishop등의 일점전개함수에 의하여 계산하였다. 계산의 master formula는 본 저자들 중의 한 사람에 의하여 이미 제안된 바 있다. 계산 결과는 실험치와 잘 일치하였다. 일점전개함수의 전개중심에 가까이 위치하고 있는 원자핵의 주위에서의 전자분포는 실제에서 비교적 벗어나며, P2(cosΘ)r3의 전개 중심을 이 원자핵에 잡으면 제안된 식으로부터 그릇된 결과가 얻어지는 것을 발견하였다.

The cubic force constants of the binary hydrides, LiH, BeH, BH, CH, NH and OH are evaluated by use of the one center function of Bishop et. al. The results are reasonably good. The master formula suggested in the previous report of the present author is found relatively insensitive to the crudities of the wave function.
Page
 261 - 264
Full Text
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