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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 23, Number 5
JKCSEZ 23(5)
October 20, 1979 

Calculation of the Molecular Quadrupole Moments (Ⅰ). Calculation for the Quadrupole Moment Matrix Elements by Operator Technique

분자의 사중극자모멘트의 계산 (제1보). 연산자법에 의한 사중극자모멘트행렬요소의 계산
Sangwoon Ahn, Jeong Soo Ko

안상운, 고정수
연산자법을 사중극자모멘트행렬요소를 계산하는데 응용하였다. Spherical harmonics의 전개방법과 사중극자모멘트행렬요소를 Mulliken의 overlap integral 로 전환시키는 방법을 사용하여 Slater 궤도함수쌍에 대한 사중극자모멘트행렬요소이 기본식을 유도하였다. 두 방법에 의하여 계산한 사중극자모멘트행렬요소의 값이 일치하였으며 바닥상태의 HCl 분자에 대하여 계산한 사중극자모멘트의 값이 Nesbet의 값과 일치하였다.

Operator technique has been applied for calculation of the quadrupole moment matrix-elements. Master formulas for the quadrupole moment matrix elements for pairs of Slater type, orbitals are derived, one using the expansion method for spherical harmonics and the other the transformed of the quadrupole moment matrix elements into overlap integrals for Mulliken. The numerical values of the quadrupole moment matrix elements evaluated by two methods are in agreement with each other and the calculated quadrupole moment for the ground state of HCl molecule is also in agreement with that of Nesbet.

296 - 306
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