Accession Number : AD0709706

Title :   ELECTRONIC STRUCTURE OF MOLECULES BY VARIATIONAL METHODS AND CORRELATION CORRECTIONS.

Descriptive Note : Final scientific rept. 1 Nov 65-31 Oct 69,

Corporate Author : CASE WESTERN RESERVE UNIV CLEVELAND OHIO DEPT OF CHEMISTRY

Personal Author(s) : Whitman,Donald R. ; Carlson,K. Douglas

Report Date : 1970

Pagination or Media Count : 12

Abstract : The report summarizes research concerned with theoretical studies of the electronic structures and properties of atoms and molecules carrier out by ab initio methods based on the Roothaan matrix Hartree-Fock approximation. These studies include: (1) analyses of certain mathematical procedures and the production of efficient expansion basis functions for atoms and molecules; (2) studies of correlation energy contributions in atoms of the transition metals; (3) investigations of the electronic structures of transition-metal diatomic molecules; and (4) studies of the conformation of several important small polyatomic molecules. (Author)

Descriptors :   (*DIATOMIC MOLECULES, *MOLECULAR ORBITALS), (*POLYATOMIC MOLECULES, MOLECULAR ORBITALS), QUANTUM THEORY

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE