Independent-Particle Potential-Energy Surfaces for Chemical Reactions

Author: Ladner, Robert Charles

Year: 1972

Degree: Dissertation (Ph.D.)

Advisor: Goddard, William A., III

Committee Member: Unknown, Unknown

Option: Chemistry

DOI: 10.7907/4FTW-PJ83

Abstract

A new independent-particle method, the spin-coupling optimized GI (SOGI) method is described. This method removes many of the restrictions of the Hartree-Fock (HF), valence bond (VB), and GI methods. This method is applied to the two reactive systems of linear H_3 and linear LiH_2. The results of the H_3 calculations are carefully compared with CI results. The shapes of the potential energy surfaces (PES’s) are explained in terms of the SOGI orbitals. Finally, the SOGI method is applied to the excited states of H_3, both linear and nonlinear.

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