Chemistry and Chemical Biology ETDs

Publication Date

8-5-1970

Abstract

An all-electron ab-initio calculation of the energy surface for the reaction He+ H3+ -> HeH+ + H2 was performed using a 9slp gaussian basis set for helium and a 4slp gaussian basis for hydrogen. Reaction paths calculated were of C2V, CS, and C3V symmetry. The lowest energy configuration was found with the molecule in C2V symmetry with the three hydrogen atoms in an equilateral triangle of side length 1.64 a.u. with the helium atom 3.85 283 a.u. from an apex of the triangle. The molecule was found to remain in C2V symmetry throughout the reaction.

Self-consistent field theory is also discussed in some detail.

Language

English

Document Type

Dissertation

Degree Name

Chemistry

Level of Degree

Doctoral

Department Name

Department of Chemistry and Chemical Biology

First Committee Member (Chair)

Donald Reed McLaughlin

Second Committee Member

Raymond N. Castle

Third Committee Member

Lee Duane Hansen

Fourth Committee Member

William Morris Litchman

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