- 일점전개함수에 의한 Heteronuclear Diatomic Molecules의 Force Constants의 계산. Ⅰ. Quadratic Force Constants
- ㆍ 저자명
- 김호징,김희준,Kim. Hojing,Kim. Hie-Joon
- ㆍ 간행물명
- 대한화학회지
- ㆍ 권/호정보
- 1972년|16권 4호|pp.214-218 (5 pages)
- ㆍ 발행정보
- 대한화학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
The quadratic force constants of heteronuclear diatomic molecules, LiH, BeH, BH, CH, NH and OH are evaluated by use of the one center function of Bishop et. al. The master formula on which the computation is based was suggested by the previous work of one of the present authors. The results are in good agreement with the experimental values. It is found that around the nucleus of the atom located in the close vicinity of the expansion center of the one center function, the electronic distribution is relatively unrealistic, and the suggested formula would lead an erroneous result when one takes the origin of variables of P_2(cos{ heta})/r_3$ at the atomic nucleus