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