Interaction between OH radical and the water interface

被引：23

作者：

Du, Shiyu

Francisco, Joseph S. ^{[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 | 2008年 / 112卷 / 21期

关键词：

D O I：

10.1021/jp710509h

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：

Results from a theoretical study of the interactions of a OH radical on (H2O)(20), (H2O)(24), and (H2O)(28) clusters used as a novel model of a water droplet are presented. This work shows that there is competition between OH radicals trapped on the surface and those encapsulated inside of a water, cage. This is contrary to previous findings of HO2 radical interactions with water clusters. Natural bond orbital (NBO) analysis is used to analyze the bonding feature of OH to help explain the difference in behavior between OH and HO2 radicals toward a water surface.

引用

收藏

页码：4826 / 4835

页数：10

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