Accession Number : AD0705223
Title : CHEMICAL ELECTRONIC STRUCTURE THEORY.
Descriptive Note : Final summary rept.,
Corporate Author : PRINCETON UNIV N J DEPT OF CHEMISTRY
Personal Author(s) : Allen,Leland C.
Report Date : 01 APR 1970
Pagination or Media Count : 9
Abstract : A brief summary of the author's research is given. The research included three areas: The elucidation of important chemical 'force laws' or 'rules' which can then be applied, quantitatively or qualitatively, to specific large molecules of chemical interest; The development to find out exactly where various existing semi-empirical schemes break down; The development of a systematic analysis of ab initio wavefunctions to assay the chemical information content in their millions of molecular integrals, thereby attempting to greatly reduce the complexity and computation time required.
Descriptors : (*MOLECULAR ORBITALS, *MOLECULAR STRUCTURE), MOLECULAR ASSOCIATION, WAVE FUNCTIONS
Subject Categories : Atomic and Molecular Physics and Spectroscopy
Distribution Statement : APPROVED FOR PUBLIC RELEASE