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

✍ Scribed by Karna, Shashi P.

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 159 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199909)20:12<1274::aid-jcc7>3.0.co;2-7

✦ Synopsis

The Bloembergen effect on 29 Si and 1 H nuclei in SiH radical has 3 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.