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

相关论文

共 53 条

[41] An estimate of the potential significance of heterogeneous loss to aerosols as an additional sink for hydroperoxy radicals in the troposphere [J].

Saylor, RD .

ATMOSPHERIC ENVIRONMENT, 1997, 31 (21) :3653-3658

[42]

SCHAEFER HF, 1984, QUANTUM CHEM

[43] THE OPEN-SHELL RESTRICTED HARTREE-FOCK SINGLES AND DOUBLES COUPLED-CLUSTER METHOD INCLUDING TRIPLE EXCITATIONS CCSD (T) - APPLICATION TO C3+ [J].

SCUSERIA, GE .

CHEMICAL PHYSICS LETTERS, 1991, 176 (01) :27-35

[44]

Seinfeld J. H., 2006, Atmospheric chemistry and physics: from air pollution to climate change

[45] On the interactions between atmospheric radicals and cloud droplets: A molecular picture of the interface [J].

Shi, QC ;

Belair, SD ;

Francisco, JS ;

Kais, S .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2003, 100 (17) :9686-9690

[46] Infrared signature of structures associated with the H+(H2O)n (n=6 to 27) clusters [J].

Shin, JW ;

Hammer, NI ;

Diken, EG ;

Johnson, MA ;

Walters, RS ;

Jaeger, TD ;

Duncan, MA ;

Christie, RA ;

Jordan, KD .

SCIENCE, 2004, 304 (5674) :1137-1140

[47] Surface solvation of halogen anions in water clusters:: An ab initio molecular dynamics study of the Cl-(H2O)6 complex [J].

Tobias, DJ ;

Jungwirth, P ;

Parrinello, M .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (16) :7036-7044

[48] Global minima of water clusters (H2O)n, n≤21, described by an empirical potential [J].

Wales, DJ ;

Hodges, MP .

CHEMICAL PHYSICS LETTERS, 1998, 286 (1-2) :65-72

[49]

Wayne R. P., 2000, Chemistry of atmospheres: an introduction to the chemistry of the atmospheres of earth, the planets, and their satellites, V3rd

[50]

Weinhold F, 2005, MOL SUPRAM PHOTOCHEM, V13, P393

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