Premium
A dual‐level direct dynamics study on the hydrogen abstraction reaction of oxygen atom with methylhydrazine
Author(s) -
Wang Li,
Wen Jinmiao,
He Hongqing,
Zhang Jinglai
Publication year - 2013
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.24458
Subject(s) - chemistry , methylhydrazine , hydrogen atom abstraction , reaction rate constant , ab initio , potential energy surface , density functional theory , computational chemistry , thermodynamics , hydrogen , atomic physics , kinetics , quantum mechanics , physics , organic chemistry , phenylhydrazine
The mechanism of the multichannel reaction CH 3 NHNH 2 (SC 1 and SC 2 ) + O → products is investigated theoretically using ab initio and density functional theory, and dynamics properties are explored by a dual‐level direct dynamics method. The calculation of the potential energy surface is carried out at the BMC‐CCSD//MPW1K/6‐311G(d,p) level. Using canonical variational transition state theory with a small‐curvature tunneling correction, the rate constants of each channel are evaluated over a wide temperature range of 200–2000 K on the basis of obtained electronic structures and energy information. The total rate constants are calculated from the sum of the individual rate constants taking into account the Boltzmann distribution of two conformers. The reactivity of the H atom located in different groups is compared. © 2013 Wiley Periodicals, Inc.