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Ab initio coupled Hartree–Fock study of the Bloembergen effect on paramagnetic systems: SiH 3 radical
Author(s) -
Karna Shashi P.
Publication year - 1999
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/(sici)1096-987x(199909)20:12<1274::aid-jcc7>3.0.co;2-7
Subject(s) - chemistry , ab initio , hyperfine structure , isotropy , ab initio quantum chemistry methods , paramagnetism , atom (system on chip) , polarization (electrochemistry) , atomic physics , molecular physics , molecule , computational chemistry , quantum mechanics , physics , organic chemistry , computer science , embedded system
The Bloembergen effect on 29 Si and 1 H nuclei in SiH 3 radical has been investigated by an ab initio time‐dependent unrestricted Hartree–Fock method with the use of a double zeta plus polarization basis set. The largest effect is seen on the isotropic part of the hyperfine interaction at 29 Si nucleus. The first‐order electric field‐induced hyperfine coupling coefficients for 1 H nuclei exhibit dependence on the spatial position of the atom in a molecule‐fixed coordinate system. Implications of this and other interesting features of the Bloembergen effect on structural characterization of point defects in solid environment are discussed. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1274–1280, 1999