THE SPIN POLARIZATION MODEL FOR HYPERFINE COUPLING-CONSTANTS

被引：118

作者：

CHIPMAN, DM

机构：

[1] Radiation Laboratory, University of Notre Dame, Notre Dame, 46556, IN

来源：

THEORETICA CHIMICA ACTA | 1992年 / 82卷 / 1-2期

关键词：

SPIN POLARIZATION MODEL; SPIN DENSITY; HYPERFINE COUPLING CONSTANTS; PI RADICALS; SPIN CONTAMINATION; GAUSSIAN BASIS SETS; ELECTRON CORRELATION;

D O I：

10.1007/BF01113132

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The simple spin polarization model for calculation of the spin densities that determine hyperfine coupling constants in free radicals is examined. Spin-unrestricted approaches, both without and with removal of spin contamination, are discussed and-compared with spin-restricted treatments. Basis set design and electron correlation effects are also considered. Calculations on small pi radicals are presented to illustrate the arguments. Explanations are advanced for why some of the simpler treatments seem to work better than might be expected.

引用

页码：93 / 115

页数：23

共 61 条

[1]

AMOS AT, 1979, THEOR CHIM ACTA, V52, P329, DOI 10.1007/BF00549092

[2] SINGLE DETERMINANT WAVE FUNCTIONS [J].