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Independent-particle potential-energy surfaces for chemical reactions

Citation

Ladner, Robert Charles (1972) Independent-particle potential-energy surfaces for chemical reactions. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechTHESIS:07092010-164234058

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.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Chemistry
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Goddard, William A., III
Thesis Committee:
  • Unknown, Unknown
Defense Date:30 November 1971
Record Number:CaltechTHESIS:07092010-164234058
Persistent URL:http://resolver.caltech.edu/CaltechTHESIS:07092010-164234058
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5971
Collection:CaltechTHESIS
Deposited By: Benjamin Perez
Deposited On:10 Jul 2010 01:58
Last Modified:26 Dec 2012 04:29

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