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Relation Between the Repulsive Interaction and the Overlap of the Electron Densities$^dag$
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  • Relation Between the Repulsive Interaction and the Overlap of the Electron Densities$^dag$
저자명
Heo. Hoon,Shin. Kook-Joe,Kim. Yung-Sik
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1989년|10권 3호|pp.238-242 (5 pages)
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대한화학회
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정기간행물|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

The relations between the repulsive interactions and the electron density overlaps are investigated for various closed shell-closed shell pairs, including the systems containing alkali and halide ions. It is found that the repulsive interaction($V_{rep}$) depends on the overlap of the electron density($S_{ ho}$) according to a simple exponential relation, $V_{rep}$ = $As_{ ho};^{alpha}$. Furthermore, for most of the closed shell systems the $alpha$ values are near unity and the A values do not vary much. The same tests are also performed for the open shell-closed shell, and the open shell-open shell pairs. Although the results for these systems also show exponential dependences of the repulsive interactions on the density overlaps, the details of the dependence differ greatly from those for the closed shell systems and also vary widely from one individual system to another.