Ab initio coupled Hartree-Fock study of the Bloembergen effect on paramagnetic systems:: SiH3 radical

The Bloembergen effect on Si-29 and H-1 nuclei in SiH3 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 Si-29 nucleus. The first-order electric field-induced hyperfine coupling coefficients for IH 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. (C) 1999 John Wiley & Sons, Inc.