
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
Recommended Citation
Benson, Merle J.. "A Quantum Mechanical Investigation Of The Heh3₊ Energy Surface.." (1970). https://digitalrepository.unm.edu/chem_etds/222