Oxidation of HOSO by Cl: a new source of SO2 in the atmosphere?

被引:8
|
作者
Kumar, Amit [1 ]
Mallick, Subhasish [1 ]
Kumar, Pradeep [1 ]
机构
[1] Malaviya Natl Inst Technol Jaipur, Dept Chem, Jaipur 302017, Rajasthan, India
关键词
FORMIC-ACID; CHLORINE ATOMS; AMMONIA; WATER; MECHANISMS;
D O I
10.1039/d1cp01048d
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 the present work, we have studied the formation of SO2 in the atmosphere from the oxidation of HOSO by Cl at the CCSD(T)/aug-cc-pV(+d)TZ//MP2/aug-cc-pV(+d)TZ level of theory. The present work reveals that the title reaction is a barrierless reaction that proceeds through a stable intermediate sulfurochloridous acid having a stabilization energy of similar to-56.5 kcal mol(-1). The rate constant values within the temperature range of 213-400 K indicate that the rate of HOSO + Cl = SO2 + HCl reaction does not change much with the change in temperature. Besides, the reaction was also found to be insensitive towards pressure change. Interestingly, the relative rate of HOSO + Cl reaction with respect to HOSO + OH reaction indicates that HOSO + Cl is always much slower than HOSO + OH reaction, within the temperature range of 213-400 K.
引用
收藏
页码:18707 / 18711
页数:5
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