Ab initio study of superoxide anion-water clusters O-2 (H2O)n=1-5

被引：38
|
作者：
Lee, HM
Kim, KS
机构：
[1] Pohang Univ Sci & Technol, Natl Creat Res Initiat Ctr Superfunct Mat, Pohang 790784, South Korea
[2] Pohang Univ Sci & Technol, Dept Chem, Div Mol & Life Sci, Pohang 790784, South Korea
来源：
MOLECULAR PHYSICS | 2002年 / 100卷 / 06期
关键词：
D O I：
10.1080/00268970110099594
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 structures, energies, spectra, and charge transfer to solvent (CTTS) energies of the hydrated superoxide anion clusters have been investigated using both density functional calculations (DFT) with Becke-3-parameters employing Lee-Yang-Parr functionals (B3LYP) and second-order Moller-Plesset perturbation (MP2) calculations employing highly diffuse basis sets. Given the good agreement of our predicted results with the experimental spectra and enthalpy, it would be interesting if the CTTS energies could be experimentally determined.
引用
收藏
页码：875 / 879
页数：5
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