Criegee intermediate-hydrogen sulfide chemistry at the air/water interface.
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ABSTRACT:
SUBMITTER: Kumar M
PROVIDER: S-EPMC5609144 | biostudies-literature | 2017 Aug
REPOSITORIES: biostudies-literature
Publications
Criegee intermediate-hydrogen sulfide chemistry at the air/water interface.
Kumar Manoj M Zhong Jie J Francisco Joseph S JS Zeng Xiao C XC
Chemical science 20170516 8
We carry out Born-Oppenheimer molecular dynamic simulations to show that the reaction between the smallest Criegee intermediate, CH<sub>2</sub>OO, and hydrogen sulfide (H<sub>2</sub>S) at the air/water interface can be observed within few picoseconds. The reaction follows both concerted and stepwise mechanisms with former being the dominant reaction pathway. The concerted reaction proceeds with or without the involvement of one or two nearby water molecules. An important implication of the simul ...[more]
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