Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2):: the global minimum

被引：12

作者：

Alikhani, ME

Barone, V

机构：

[1] Univ Naples Federico II, Dept Chem, I-80126 Naples, Italy

[2] Univ Paris 06, Lab Dynam Interact & React, UMR 7075, F-75252 Paris 05, France

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 391卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.05.005

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：

Spectroscopic properties of H2O2-HO2 have been re-investigated by post Hartree-Fock methods including anharmonic vibrational effects through a second order perturbative approach. The results have been compared to recent experimental data. The very low barrier height computed for the conversion of the five-membered complex into its more stable six-membered counterpart (27 cm(-1)) explains why only the six-membered hydrogen-bonded complex is observed in argon matrices. The calculated anharnionic frequencies of the latter complex are in excellent agreement with experimental data. (C) 2004 Published by Elsevier B.V.

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页码：134 / 137

页数：4

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