Structure and energetics of hydrogen bonded HOx-HNO3 complexes

被引:47
作者
Aloisio, S
Francisco, JS [1 ]
机构
[1] Purdue Univ, Dept Chem, W Lafayette, IN 47906 USA
[2] Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47906 USA
关键词
D O I
10.1021/jp9910789
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
In this work, we present our results of the study of the HO-HNO3 complex. This complex is an important intermediate in the three-body reaction of hydroxyl radical and nitric acid. We have found that this intermediate is bound by 6.0 kcal mol (-1). The structure that we calculated is a six-membered ring. We also calculated vibrational and rotational frequencies for this complex. We have also studied a complex between HO2:, and HNO3. This complex is stronger than the HO-HNO3 intermediate with a binding energy of 9.5 kcal mol(-1).
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收藏
页码:6049 / 6053
页数:5
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