Density functional theory: A useful tool for the study of free radicals

被引：18

作者：

Ventura, ON ^{[1
]}

Kieninger, M ^{[1
]}

Irving, K ^{[1
]}

机构：

[1] Univ Uruguay, MTC Lab, Montevideo 11800, Uruguay

来源：

ADVANCES IN QUANTUM CHEMISTRY, VOL. 28: RECENT ADVANCES IN COMPUTATIONAL CHEMISTRY | 1997年 / 28卷

关键词：

D O I：

10.1016/S0065-3276(08)60222-1

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 application of density functional theory (DFT) to the study of the structure and reactivity of some molecules with unpaired electrons (radicals) performed by our group is presented. The results describe the application of LSD, gradient corrected and hybrid DFT methods to several small molecules. On average the results are as good as highly-correlated post-Hartree-Fock methods, but still some problems remain to be solved. © 1997 Academic Press Inc.

引用

页码：293 / 309

页数：17

共 102 条

[1] POTENTIAL-ENERGY SURFACES FOR THE LI+HF REACTION - MRDCI STUDY OF THE GROUND-STATES AND LOWER EXCITED-STATES FOR DOUBLET LIFH [J].