Do hydroxyl radical-water clusters, OH(H2O)n, n=1-5, exist in the atmosphere?

被引:96
作者
Allodi, Marco A. [1 ]
Dunn, Meghan E. [1 ]
Livada, Jovan [1 ]
Kirschner, Karl N. [1 ]
Shields, George C. [1 ]
机构
[1] Hamilton Coll, Dept Chem, Clinton, NY 13323 USA
关键词
D O I
10.1021/jp064468l
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
It has been speculated that the presence of OH (H2O) n clusters in the troposphere could have significant effects on the solar absorption balance and the reactivity of the hydroxyl radical. We have used the G3 and G3B3 model chemistries to model the structures and predict the frequencies of hydroxyl radical/water clusters containing one to five water molecules. The reaction between hydroxyl radical clusters and methane was examined as a function of water cluster size to gain an understanding of how cluster size affects the hydroxyl radical reactivity.
引用
收藏
页码:13283 / 13289
页数:7
相关论文
共 54 条
[1]   Radical-water complexes in Earth's atmosphere [J].
Aloisio, S ;
Francisco, JS .
ACCOUNTS OF CHEMICAL RESEARCH, 2000, 33 (12) :825-830
[2]   Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2••• (H2O)n (n=1-2) hydrogen bonded complexes [J].
Alongi, KS ;
Dibble, TS ;
Shields, GC ;
Kirschner, KN .
JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (10) :3686-3691
[3]   Kinetics of the gas-phase reactions of OH radicals with alkanes and cycloalkanes [J].
Atkinson, R .
ATMOSPHERIC CHEMISTRY AND PHYSICS, 2003, 3 :2233-2307
[4]   Gaussian-3 theory using density functional geometries and zero-point energies [J].
Baboul, AG ;
Curtiss, LA ;
Redfern, PC ;
Raghavachari, K .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (16) :7650-7657
[5]   Effects of partially quenched orbital angular momentum on the microwave spectrum and magnetic hyperfine splitting in the OH-water complex [J].
Brauer, CS ;
Sedo, G ;
Grumstrup, EM ;
Leopold, KR ;
Marshall, MD ;
Leung, HO .
CHEMICAL PHYSICS LETTERS, 2005, 401 (4-6) :420-425
[6]   Temperature-dependent kinetics of the gas-phase reactions of OH with Cl2, CH4, and C3H8 [J].
Bryukov, MG ;
Knyazev, VD ;
Lomnicki, SM ;
McFerrin, CA ;
Dellinger, B .
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (47) :10464-10472
[7]   Infrared measurements and calculations on H2O•HO [J].
Cooper, PD ;
Kjaergaard, HG ;
Langford, VS ;
McKinley, AJ ;
Quickenden, TI ;
Schofield, DP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (20) :6048-6049
[8]  
Cramer C. J., 2004, ESSENTIALS COMPUTATI
[9]   Gaussian-3 (G3) theory for molecules containing first and second-row atoms [J].
Curtiss, LA ;
Raghavachari, K ;
Redfern, PC ;
Rassolov, V ;
Pople, JA .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (18) :7764-7776
[10]   Global search for minimum energy (H2O)n clusters, n=3-5 [J].
Day, MB ;
Kirschner, KN ;
Shields, GC .
JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (30) :6773-6778