Theoretical correlation of the geometry and magnetic hyperfine splittings of the methyl radical

Author: Frank, Robert

Year: 1970

Degree: Master's thesis

Advisor: Goddard, William A., III

Committee Member: Unknown, Unknown

Option: Chemistry

DOI: 10.7907/5YF2-J383

Abstract

Spin densities at carbon and hydrogen are calculated at several out of plane angles of the methyl radical. Comparison with temperature dependent ESR studies indicate that the GF method describes the variation adequately while Hartree-Fock, Unrestricted Hartree-Fock, and Valence-Bond treatments do not.

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