THE CHEMICAL BOND IN MOLECULAR QUANTUM MECHANICS
Abstract
IT IS POSTULATED THAT A PROPERLY ANTISYMMETRIZED PRODUCT FUNCTION OVER GEMINALS (electron-pair wave functions) is adequate for discussion of the principal chemical properties of molecules. By application of the virial theorem, it is shown that such a wave function has both of the properties essential to the bond energy concept; namely (a) the energy of a molecule is the sum of the energies of its individual bonds and (b) the bond energies are invariant from one molecule toANOTHER. Within the framework of this approximation, bond energies become identified in magnitude with the kinetic energies associated with the respective geminals. The concepts are sufficiently general to include both localized and non-localized bonds, unshared electron pairs, odd electrons, and states of various multiplicities. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 01, 1961
- Accession Number
- AD0261910
Entities
People
- Harrison Shull
- Thomas L. Allen
Organizations
- Indiana University Bloomington