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Towards the truly nonempirical computation of hyperfine interactions: A contribution to the debate on the t ‐butyl radical
Author(s) -
Overill Richard E.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120213
Subject(s) - hyperfine structure , hyperfine coupling , isotropy , computation , rotation (mathematics) , inversion (geology) , physics , computational chemistry , atomic physics , chemistry , quantum mechanics , mathematics , geometry , paleontology , structural basin , biology , algorithm
Carefully calibrated large‐scale nonempirical CI computations have been performed for the isotropic hyperfine splittings of the t ‐butyl radical. The results have been used to interpret the effects of out‐of‐plane vibration of the radical center, with and without coupling to methyl rotations, on the observed splitting at the radical center. In particular, the value computed under rotation‐inversion is 39 G, in good agreement with the ESR result of 45 G.