- 作者: 陳成 ; 盧力華 ; 楊遠威
- 作者服務機構: 中正理工學院應用化學系
- 中文摘要: A newly developed semiempirical method, "the INDO-MO model with s-p-d separation" is introduced. Based on the assumption of the equivalent basis functions in the set for each angular-monentum quantum number, the average type electronic repulsion integrals of 3d orbitals are suggested. Similar to our former s-p-d separation CNDO-MO formulation, the proportionality factor K/sub nl/ for the bonding parameter for each period of the periodic table is proposed for our method of semiempirical calculation.
- 英文摘要: --
- 中文關鍵字: Indo-Mo Model; S-P-D Separation; Scf-Mo Method; Spin-Unrestrict; Gaussian 86; Ab Initio Method; Chemical Bonding; Molecular Orbital Calculation
- 英文關鍵字: 化學鍵結;分子軌域計算