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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 22, Number 3
JKCSEZ 22(3)
June 20, 1978 

 
Title
Application of the Expansion Method for Spherical Harmonics for Computation of Overlap Integrals in Molecular System

분자계의 Overlap Integral의 계산의 Spherical Harmonics 전개방법의 응용
Author
Sangwoon Ahn

안상운
Keywords
Abstract
두점 A와 B에 위치한 Slater원자궤도함수의 spherical harmonics부와 지름부를 기준점 A를 중심으로 전개하여 공통좌표상에 기술하였다. 이 Slater 원자궤도함수의 전개식을 사용하여 two center overlap integral의 기본식을 유도하였으며 이 기본식을 이용하여 CH4, H2O, NH3, C2H6 및 PH3 분자의 two center overlap integral을 계산하였을 때 이 값이 Mulliken의 값과 일치하였다.

Slater type orbitals, located at two different points A and B, are expressed in a common coordinate system by expanding the spherical harmonics and the radial part of these orbitals in terms of the reference point A. Master formulas for two center overlap integrals are derived, using the general expansion formulas of slater type atomic orbitals. Two center overlap integrals for CH4, H2O, NH3, C2H6 and PH3 molecules are evaluated, using master formulas for two center overlap integrals. The results are in agreement with those of two center overlap integrals of Mulliken.

Page
117 - 127
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