Premium
Ab initio studies on the IRC and rate constant of the reaction between acetylene and the hydrogen atom
Author(s) -
Fang DeCai,
Fu XiaoYuan
Publication year - 1994
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.560490102
Subject(s) - chemistry , acetylene , hydrogen atom , reaction rate constant , ab initio , hydrogen , reaction coordinate , computational chemistry , atomic physics , ab initio quantum chemistry methods , transition state theory , transition state , coupling constant , thermodynamics , molecule , physics , organic chemistry , quantum mechanics , kinetics , catalysis , alkyl
The geometries of the reactant, product, and transition state of the reaction between acetylene and the hydrogen atom have been optimized at the level of HF /6‐31 G using the energy gradient method. The barrier height for this reaction was calculated to be 105.9 kJ/mol with a zero‐point energy correction and elimination of spin contamination. The intrinsic reaction coordinate ( IRC ) for this reaction was traced and the coupling between the IRC and normal modes was analyzed along the IRC . The variational transition‐state theory with the correction of the tunnel effect has been used to evaluate the reaction rate constant. It is in good agreement with an experimental estimate. © 1994 John Wiley & Sons, Inc.
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