Accession Number:

AD0411982

Title:

QUANTUM MECHANICS OF HO2. I. GROUP THEORY AND COORDINATE TRANSFORMATIONS,

Descriptive Note:

Corporate Author:

NAVAL ORDNANCE TEST STATION CHINA LAKE CALIF

Personal Author(s):

Report Date:

1963-06-01

Pagination or Media Count:

34.0

Abstract:

This report outlines the rigorous quantum mechan ical steps required to solve the problem of sta bility of the reaction intermediate HO2 and points out where approximations may be intro duced to enable one to overcome the computa tional difficulties. Symmetry group rpresen tations applicable to this radical are described. Coordinate transformation matrices are set up to provide a machine computational method of con verting from the coordinate system used for com puting the quantum mechanical integrals to the system appropriate to the symmetry groups of the triatomic unsymmetrical radical. A procedure for machine orthogonalization of the wave functions is developed. Reduction of the total number of configurations required for consideration is principally achieved by setting up linear combi nations of orbitals to correspond to bonding and antibonding and preassigning electrons by pairs to the bonding and none to the antibonding. The relationship of bond angle to degreeof hybridi zation is developed. Author

Subject Categories:

Distribution Statement:

APPROVED FOR PUBLIC RELEASE