A comparison of quantum-chemical methods by the results of calculations ofisotropic superfine interaction constants in free radicals

Authors
Chuvylkin, ND Tokmachev, AM Suslov, IA
Citation
Nd. Chuvylkin et al., A comparison of quantum-chemical methods by the results of calculations ofisotropic superfine interaction constants in free radicals, RUSS J PH C, 75(9), 2001, pp. 1511-1516
Citations number
39
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
75
Issue
9
Year of publication
2001
Pages
1511 - 1516
Database
ISI
SICI code
0036-0244(200109)75:9<1511:ACOQMB>2.0.ZU;2-5
Abstract
The standard ab initio UHF/6-311G** and DFT (UB3LYP/6-311G**) methods and t he MNDO semiempirical approximation were used to calculate isotropic superf ine interaction constants with magnetic nuclei for 15 free radicals studied experimentally. The effectiveness of the specified methods was comparative ly analyzed based on the degree of coincidence of the calculated and experi mental isotropic superfine interaction constants.