DENSITY-FUNCTIONAL APPROACH TO THE STRUCTURES AND EPR PARAMETERS OF OPEN-SHELL SYSTEMS - THE CASE OF FLUOROVINYL RADICALS

被引：60

作者：

BARONE, V

ADAMO, C

RUSSO, N

机构：

[1] UNIV BASILICATA, DIPARTIMENTO CHIM, I-85100 POTENZA, ITALY

[2] UNIV CALABRIA, DIPARTIMENTO CHIM, I-87030 ARCAVACATA, ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 212卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)87099-O

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 structures and EPR parameters of fluorinated vinyl radicals have been investigated by the density functional approach. Comparison with conventional post-Hartree-Fock methods shows that DF results are competitive with MP2 results for geometries and harmonic frequencies and with coupled cluster computations of hyperfine couplings. The results are in good agreement with experimental data and offer a comprehensive picture of substituent effects on geometric and electronic characteristics. The accuracy of the results and the feasibility of this kind of computation for large systems indicate that DF methods can be particularly useful to those researchers seeking cogent relationships between structure and spectroscopy.

引用

页码：5 / 11

页数：7