title: Computational study of the reaction of CH2(X3B1) with CH3OH.
abstract: The reaction of triplet methylene with methanol is a key process in alcohol combustion but surprisingly this reaction has never been studied. The reaction mechanism is investigated by using various high-level ab initio methods, including the complete basis set extrapolation (CBS-QB3 and CBS-APNO), the latest Gaussian-n composite method (G4), and the Weizmann-1 method (W1U). A total of five product channels and six transition states are found. The dominant mechanism is direct hydrogen abstraction, and the major product channel is CH(3) + CH(3)O, involving a weak prereactive complex and a 7.4 kcal/mol barrier. The other hydrogen abstraction channel, CH(3) + CH(2)OH, is less important even though it is more exothermic and involves a similar barrier height. The rate coefficients are predicted in the temperature range 200-3000 K. The tunneling effect and the hindered internal rotational freedoms play a key role in the reaction. Moreover, the reaction shows significant kinetic isotope effect.
authors.affiliation: College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, People's Republic of China.
authors.forename: Jicun
authors.initials: J
authors.lastname: Li
authors.forename: Xinli
authors.initials: X
authors.lastname: Song
authors.forename: Zhe
authors.initials: Z
authors.lastname: Peng
authors.forename: Hua
authors.initials: H
authors.lastname: Hou
authors.forename: Baoshan
authors.initials: B
authors.lastname: Wang