A COMPARISON OF QUANTUM MECHANICAL AND SEMI-CLASSICAL SCF THEORIES FOR $H_{3}^{+}, H_{2}O$, AND $O_{3}$

Loading...
Thumbnail Image

Date

1985

Journal Title

Journal ISSN

Volume Title

Publisher

Ohio State University

Research Projects

Organizational Units

Journal Issue

Abstract

This study uses quantum mechanical and semi-classical SCF theory to determine molecular vibration energies, and compares the results to values obtained by more accurate quantum mechanical and semi-classical methods. The SC Hamiltonian retains Coriolis and anharmonic potential energy terms while the QM Hamiltonian retains these and the Watson term -$- \frac{h^{2}}{8}\Sigma $ax. These numerical experiments provide a meaningful test of semi-classical SCF and quantum mechanical SCF methods, and are being done by senior students (D.L., W.R., and L.P.) as undergraduate research projects in physical chemistry at Allegheny College.

Description

Author Institution: Department of Chemistry, Allegheny, College Meadville

Keywords

Citation