대한화학회지 (Journal of the Korean Chemical Society)

  • 제22권4호
  • /
  • Pages.229-238
  • /
  • 1978
  • /
  • 1017-2548(pISSN)
  • /
  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
권호 표지

쌍극자모멘트 행렬요소를 계산하는 두가지 방법

Two Method for Evaluation of the Dipole Moment Matrix Elements

  • 안상운 (호주 New South Wales 대학교 물리화학과, 전북대학교 문리과대학 화학과)
  • Sangwoon Ahn (Department of Physical Chemistry, University of New South Wales, Department of Chemistry, Jeonbug National University)
  • 발행 : 1978.08.30
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초록

Spherical harmonic의 전개방법과 쌍극자모멘트의 행렬요소를 Mulliken의 overlap integral로 전환시키는 방법을 사용하여 쌍극자모멘트의 행렬요소를 계산하는 두가지 방법을 발전시켰다. 이 두 방법에 의하여 계산한 쌍극자모멘트행렬요소의 값은 서로 일치하였다.

Two methods for evaluation of the dipole moment matrix elements are developed, one using the expansion method for spherical harmonics and the other the transformation method of the dipole moment matrix elements into overlap integrals for Mulliken. The numerical values of the dipole moment matrix elements evaluated by two methods are in agreement with each other.

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참고문헌

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