- 作者: 陳成; 張明長; 周金仁
- 作者服務機構: Department of Chemistry, University of Pittsburgh, Pittburgh, PA 15260, U.S.A.
- 中文摘要: A newly developed self-consistent-field molecular orbital theory is described and tested. The intermediate neglect of differential overlap (INDO) approximation is used, and all interaction integrals are differentiated according to their dependence upon 2s and 2p AO's. The bonding parameter .beta./sub .lscr./ is reformulated so that the model is calibrated to only one specific molecular property, namely, the ionization energy of H/sub 2/. We expect that this model will not be biased toward any special families of molecules.
- 英文摘要: --
- 中文關鍵字: INDO molecular orbital method
- 英文關鍵字: INDO molecular orbital method