Accession Number:

AD0831856

Title:

QUANTUM MECHANICAL STUDIES OF THE ELECTRONIC STRUCTURE AND PROPERTIES OF MOLECULES.

Descriptive Note:

Technical rept. (Final), 1 Nov 66-31 Oct 67,

Corporate Author:

SHEFFIELD UNIV (UNITED KINGDOM) DEPT OF CHEMISTRY

Personal Author(s):

• McWeeny, Roy

Report Date:

1967-12-01

Pagination or Media Count:

28.0

Abstract:

This report describes research on general many-electron theory. This is divided into 1 general nature of electron correlation in molecules, 2 theory of configuration interaction expansions, and 3 multiconfiguration optimization procedures. Secondly, calculation of molecular wave functions is undertaken. The emphasis has been on approximate ab initio calculations, in which all electrons are included but the orbital basis used is so chosen that the many-center two-electron integrals take values as small as possible. First calculations have been for molecules involving first row elements. Thirdly, research on the theory of molecular properties is discussed. Specifically considered are open-shell perturbation theory, magnetic perturbations, and spin coupling effects. Author

Descriptors:

• *QUANTUM THEORY
• *MOLECULAR ORBITALS
• MOLECULAR ENERGY LEVELS
• CONFIGURATIONS
• OPTIMIZATION
• POLYATOMIC MOLECULES
• WAVE FUNCTIONS
• CHEMICAL BONDS
• MAGNETIC PROPERTIES
• PERTURBATION THEORY
• UNITED KINGDOM

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy
• Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE