- Dipole Moment Derivatives and Infrared Intensities of SiH$_4$ and SiD$_4$
- ㆍ 저자명
- Kim. Kwan,Lee. Hwi-Geon
- ㆍ 간행물명
- Bulletin of the Korean Chemical Society
- ㆍ 권/호정보
- 1985년|6권 2호|pp.79-86 (8 pages)
- ㆍ 발행정보
- 대한화학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
The complete neglect of differential overlap (CNDO/2) approximate wavefunctions have been applied to select the preferred signs for the dipole moment derivatives of SiH$_{4}$ and SiD$_{4}$ in conjunction with the experimental alternatives. The apparent sign discrepancy from earlier report has been identified. The effective atomic charge for hydrogen was found to be X$_{H}$/e = 0.229, more than two times larger in comparison with the values of typical hydrocarbons like CH$_{4}$. The anomalously large effective hydrogen charge was interpreted based on a quantum mechanical model as well as the value of atom anisotropy relative to effective atomic charge.