A SEMI-EMPIRICAL MO THEORY OF SIGMA ELECTRON SYSTEMS. I. GENERAL THEORY,
Abstract
A semi-empirical Molecular Orbital (MO) theory is proposed for complex saturated molecules. In a firstorder treatment, each MO is represented as a localized function that contains only the Atomic Orbital connected with one bond or atom. This enables us to define a set of bonding, anti-bonding and lone-pair orbitals. The molecular wave function is obtained as an anti-symmetrized product of the bonding and lone-pair orbitals. In this approximate theory the definitions of the electronegativity scale and of the inductive effect are discussed; the electronegativity scales proposed by Moffitt and Mulliken are obtained as special cases. In a subsequent, more accurate second-order theory each MO is represented as a linear combination of all bonding, anti-bonding and lone-pair orbitals; this treatment is made by means of the perturbation theory. A semi-empirical approach is developed by taking the interactions between different bonds as empirical parameters. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 10, 1964
- Accession Number
- AD0612588
Entities
People
- Hidekazu Hamano
Organizations
- University of Pennsylvania