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Theoretical study on the atmospheric reaction of CH 3 O 2 with OH
Author(s) -
Bian He,
Zhang Shiguo,
Zhang Huiming
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24946
Subject(s) - singlet state , chemistry , potential energy surface , quantum chemical , atom (system on chip) , computational chemistry , work (physics) , reaction mechanism , atomic physics , thermodynamics , molecule , physics , catalysis , excited state , organic chemistry , computer science , embedded system
A quantum chemical investigation on the reaction mechanism of CH 3 O 2 with OH has been performed. Based on B3LYP and QCISD(T) calculations, seven possible singlet pathways and seven possible triplet pathways have been found. On the singlet potential energy surface (PES), the most favorable channel starts with a barrierless addition of O atom to CH 3 O 2 leading to CH 3 OOOH and then the OO bond dissociates to give out CH 3 O + HO 2 . On the triplet PES, the calculations indicate that the dominant products should be 3 CH 2 O 2 + H 2 O with an energy barrier of 29.95 kJ/mol. The results obtained in this work enrich the theoretical information of the title reaction and provide guidance for analogous atmospheric chemistry reactions. © 2015 Wiley Periodicals, Inc.