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Dipole Moments of the OH, OH$^+$, and OH$^-$Valence States by ab initio Effective Valence Shell Hamiltonian Method
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  • Dipole Moments of the OH, OH$^+$, and OH$^-$Valence States by ab initio Effective Valence Shell Hamiltonian Method
  • Dipole Moments of the OH, OH$^+$, and OH$^-$Valence States by ab initio Effective Valence Shell Hamiltonian Method
저자명
Sun. Ho-Sung
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1988년|9권 2호|pp.101-105 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The ab initio effective valence shell Hamiltonian method, based on quasidegenerate many-body perturbation theory, is generalized to calculate molecular properties as well as the valence state energies which have previously been determined for atoms and small molecules. The procedure requires the evaluation of effective operator for each molecular property. Effective operators are perturbatively expanded in powers of correlation and contain contributions from excitations outside of the multireference valence space. To demonstrate the validity of this method, calculations for dipole moments of several low lying valence states of OH, $OH^+$, and $OH^-$ to first order in the correlations have been performed and compared with configuration interaction calculations.