- 作者: 陳紹舟; 陳成
- 作者服務機構: Contribution from the Department of Chemistry, Chung-Cheng Institute of Technology, Ta-Shi, Taiwan, R.O.C.
- 中文摘要: The CNDO-MO method with s-p separation model modification described in our former work1) is used here. Methane and it’s chlorine derivatives are selected as the model molecules for such calculation. The nuclear coordinates are chosen from microwave spectroscopic data2). Both the self consistent behavior and the invariance of orthogonal transformation3) are quite successfully by preformed through the computation procedure. The ionization potentials predicted by Koopmans’ theorem are reasonably good. The charge distribution and dipole moments of each case are calculated, and the results obtained by variation of bond parameter β are compared with available experimental data satisfactorily.
- 英文摘要: --
- 中文關鍵字: --
- 英文關鍵字: --