AB INITIO CALCULATION OF HYPERFINE COUPLING CONSTANTS FOR ATOMS AND SMALL RADICALS
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Date
1984
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Publisher
Ohio State University
Abstract
The spin-unrestricted self consistent electron pairs (USCEP) technique has been used to calculate hyperfine coupling constants for first-row and second-row atoms, first-row hydrides and their cations, and the radicals $CH_{3}, NH^{+}_{3}, NH_{2}, C_{2}H_{3}$ and $CO^{+}$. For the first time, consistently accurate results are obtained even for the notoriously difficult Fermi contact term, which is calculated in the coupled electron pair approximation from an energy derivative rather than as expectation value.
Description
Author Institution: Department of Chemistry, Universit\""{a}t Kaiserslautern