ELECTRONIC STRUCTURE OF MOLECULES BY VARIATIONAL METHODS AND CORRELATION CORRECTIONS.
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1970
- Accession Number
- AD0709706
Entities
People
- Donald R. Whitman
- K. Douglas Carlson
Organizations
- Case Western Reserve University