Existence of a hydroperoxy and water (HO2•H2O) radical complex

被引：160

作者：

Aloisio, S

Francisco, JS ^{[1
]}

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

[2] Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47907 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 11期

关键词：

D O I：

10.1021/jp972173p

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 structure, vibrational spectrum? and binding energy of HO2 . H2O are predicted using ab initio molecular methods. Theory predicts that the HO2 . H2O complex is bound by 6.9 kcal mol(-1). The equilibrium structure and rotational constants of the complex have been determined. The OH stretching frequency of the HO2 is red-shifted by 296 cm(-1) from the isolated molecule. Its infrared intensity is also enhanced by 22 times that of the monomer.

引用

页码：1899 / 1902

页数：4

共 34 条

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SHEPSON PB, COMMUNICATION

[32] HYDROGEN-BONDING BETWEEN THE WATER MOLECULE AND THE HYDROXYL RADICAL (H2O.HO) - THE GLOBAL MINIMUM [J].