Premium
Direct dynamic study on the hydrogen abstraction reaction of H 2 CO with NCO
Author(s) -
Sun Hao,
Huang XuRi,
Pan XiuMei,
Wang RongShun,
Sun ChiaChung
Publication year - 2009
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20417
Subject(s) - chemistry , hydrogen atom abstraction , enthalpy , potential energy surface , reaction rate constant , ab initio , thermodynamics , hydrogen , standard enthalpy change of formation , transition state theory , atmospheric temperature range , computational chemistry , range (aeronautics) , abstraction , standard enthalpy of formation , kinetics , quantum mechanics , organic chemistry , physics , materials science , composite material , philosophy , epistemology
A direct ab initio dynamics method is used to investigate the hydrogen‐abstraction reaction of H 2 CO with NCO. The potential energy surface information is obtained at the MP2/6‐311G(d,p) level. More accurate single‐point energy is refined at the G3(MP2)//MP2/6‐311G(d,p) level. Furthermore, the rate constants of reaction H 2 CO + NCO are evaluated by using the canonical variational transition state theory with small‐curvature tunneling contributions over a wide temperature range of 200–2000 K. The calculated reaction enthalpy and rate constants are in good agreement with the available experimental values. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 394–400, 2009
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom