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Quantum chemical calculation of the barrier for tunneling of hydrogen in hydrogen abstraction from methane by methyl
Author(s) -
Chandra Asish K.,
Malar E. J. Padma,
Gupta Debasis Sen
Publication year - 1992
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.560410211
Subject(s) - adiabatic process , quantum tunnelling , hydrogen , hydrogen atom abstraction , methane , deuterium , abstraction , chemistry , quantum chemical , quantum , computational chemistry , physics , chemical physics , atomic physics , quantum mechanics , molecule , organic chemistry , philosophy , epistemology
An adiabatic reaction path for hydrogen abstraction from methane by methyl is computed by quantum chemical methods and then symmetrized by properly defining the reaction coordinate. The theoretical barriers are then fitted with the barriers defined by the parabolic and Eckart functions. Rate constants for the hydrogen and deuterium‐abstraction processes via tunneling at low temperatures are then computed.