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
相关论文
共 50 条
  • [41] Quantum-chemical calculation of a spillover model on a graphite support
    Yu. A. Borisov
    Yu. A. Zolotarev
    E. V. Laskatelev
    N. F. Myasoedov
    Russian Chemical Bulletin, 1997, 46 : 407 - 409
  • [42] Quantum-chemical calculation of a spillover model on a graphite support
    Borisov, YA
    Zolotarev, YA
    Laskatelev, EV
    Myasoedov, NF
    RUSSIAN CHEMICAL BULLETIN, 1997, 46 (03) : 407 - 409
  • [43] A Quantum-Chemical Study of the Adsorption of Pb Atoms on Au(111)
    N. A. Rogozhnikov
    Protection of Metals and Physical Chemistry of Surfaces, 2018, 54 : 161 - 169
  • [44] A Quantum-Chemical Study of the Adsorption of Pb Atoms on Au(111)
    Rogozhnikov, N. A.
    PROTECTION OF METALS AND PHYSICAL CHEMISTRY OF SURFACES, 2018, 54 (02) : 161 - 169
  • [45] NONLOCAL DENSITY FUNCTIONAL CALCULATION OF THE ELECTRON-AFFINITY OF ATOMS
    BALBAS, LC
    BORSTEL, G
    ALONSO, JA
    PHYSICS LETTERS A, 1986, 114 (05) : 236 - 240
  • [46] QUANTUM-CHEMICAL ESTIMATION OF ONSAGER RADII OF MOLECULAR CATION-RADICALS
    SEMENOV, SG
    KHODYREVA, NV
    OPTIKA I SPEKTROSKOPIYA, 1993, 74 (01): : 103 - 106
  • [47] CLEAVAGE OF ANION-RADICALS OF FLUORINATED BENZONITRILES - QUANTUM-CHEMICAL ANALYSIS
    SHCHEGOLEVA, LN
    SCHASTNEV, PV
    ZHURNAL FIZICHESKOI KHIMII, 1991, 65 (07): : 1789 - 1797
  • [48] Quantum-Chemical Calculation of Alkoxy(hydroxy)(ethylacetoacetate)alumoxane Geometry
    Shcherbakova, G. I.
    Shaukhin, M. K.
    Kirilin, A. D.
    Storozhenko, P. A.
    Pokhorenko, A. S.
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2021, 91 (02) : 235 - 240
  • [49] Quantum-chemical calculation of the effect of stress upon reactions in polymers
    Krisyuk, Boris E.
    Polianczyk, Eugene V.
    International Journal of Polymeric Materials, 1993, 23 (1-2): : 1 - 16
  • [50] LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules
    Anikin, NA
    Anisimov, VM
    Bugaenko, VL
    Bobrikov, VV
    Andreyev, AM
    JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (03): : 1266 - 1270
12345