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

页码：597 / 599

页数：3

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