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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 26, Number 1
JKCSEZ 26(1)
February 20, 1982

Title	Calculation of the Dipole Moments for Trigonal Bipyramidal Complexes Trigonal Bipyramid 구조를 갖는 착물의 쌍극자모멘트의 계산
Author	Sangwoon Ahn, Ja Hong Kim, Kee Hag Lee, Gap Choul Shin 안상운, 김자홍, 이기학, 신갑철
Keywords
Abstract	Trigonal bipyramid 구조를 갖는 착물의 쌍극자모멘트를 계산하는 새로운 방법을 발전시켰다. 근사분자궤도 함수법 및 원자가 결합법을 사용하여 몇개의 trigonal bipyramid 구조를 갖는 착물의 쌍극자모멘트를 계산하였으며 근사분자궤도 함수로 계산한 값이 실험치에 보다 가까운 값을 주었다. 이 쌍극자모멘트 계산방법을 trigonal bipyramid 구조를 갖는 착물의 기하학적인 구조를 예측하는 데 도움이 된다. A new method for calculation of the the dipole moments for trigonal bipyramidal complexes has been developed in this work. Illustrative calculations are performed on a few trigonal bipyramidal complexes with the approximate molecular orbital and the valence bond method. The calculated values of the dipole moments by the approximate molecular orbital method are very close to the experimental values. The calculated dipole moments may be used to predict the geometric structure of trigonal bipyramidal complexes.
Page	18 - 23
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