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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 16, Number 4
JKCSEZ 16(4)
August 20, 1972 

Calculation of the Force Constants of Heteronuclear Diatomic Molecules by Use of One Center Function. Ⅰ. Quadratic Force Constants

일점전개함수에 의한 Heteronuclear Diatomic Molecules의 Force Constants의 계산. Ⅰ. Quadratic Force Constants
Hojing Kim, Hie-Joon Kim

김호징, 김희준
The quadratic force constants of heteronuclear diatomic molecules, LiH, BeH, BH, CH, NH and OH are evaluated by use of the one center function of Bishop et. al. The master formula on which the computation is based was suggested by the previous work of one of the present authors. The results are in good agreement with the experimental values. It is found that around the nucleus of the atom located in the close vicinity of the expansion center of the one center function, the electronic distribution is relatively unrealistic, and the suggested formula would lead an erroneous result when one takes the origin of variables of P2(cosθ)/r3 at the atomic nucleus.
214 - 218
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