Quantum-chemical calculation of the electron affinity of atoms and radicals

被引：3
|
作者：
Miniakhmetov, I. A. [1 ]
Semenov, S. A. [1 ]
机构：
[1] Lomonosov State Acad Fine Chem Technol, Moscow 117571, Russia
来源：
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2011年 / 56卷 / 04期
关键词：
CHARGE-TRANSFER; EXTRACTION; PEROXIDE;
D O I：
10.1134/S0036023611040206
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The electron affinities of atoms and radicals were determined from energy characteristics (enthalpy and dissociation energy of o-substituted phenol) calculated by quantum-chemical methods with the use of the HyperChem 8.0.8 (Hypercube, Inc.) and GAMESS-US (version September 7, 2006) program packages. The largest correlation coefficient of 0.974 of the electron affinity-dissociation energy relationship for o-substituted phenol was obtained by the semiempirical PM3 method.
引用
收藏
页码：597 / 599
页数：3
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