Premium
Theoretical study of the reactions BF 3 + BX, where X = H or N
Author(s) -
Barreto Patrícia R. P.,
Vilela Alessandra F. A.,
Gargano Ricardo
Publication year - 2005
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.20581
Subject(s) - saddle point , chemistry , reaction rate constant , transition state theory , gaussian , work (physics) , gas phase , thermodynamics , atmospheric temperature range , quantum , range (aeronautics) , saddle , computational chemistry , atomic physics , quantum mechanics , physics , kinetics , materials science , mathematics , geometry , composite material , mathematical optimization
This work presents the rate constant for the gas‐phase reaction BF 3 + BX, where X = H or N, over the temperature range of 200–4,000 K. Conventional transition state theory (TST) is used to study these reactions. Geometries, frequencies, and the potential energy for reactant, products, and saddle point are obtained from accurate electronic structure calculations performed with the GAUSSIAN 98 program. The reaction rate for these reactions are determined using a simple code developed for this task. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005