%0 Journal Article
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%3 theoretical study, Barreto P.R.P..pdf
%X This work presents the rate constant for the gas-phase reaction BF3 + 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. (c) 2005 Wiley Periodicals, Inc.
%8 Jun.
%N 5
%T Theoretical study of the reactions BF3+BX, where X = H or N
%@electronicmailaddress patricia@plasma.inpe.br
%@secondarytype PRE PI
%K kinetics, thermal rate constants, conventional transition state theory, direct dynamics, bimolecular abstraction, GAUSSIAN 98, boron trifluoride / TRANSITION-STATE THEORY, AB-INITIO, DISSOCIATION-ENERGY, MATRIX-ISOLATION, BORON PARTICLES, THERMOCHEMISTRY, COMBUSTION, ABSTRACTION, MOLECULES, FLUORINE.
%@visibility shown
%@group LAP-INPE-MCT-BR
%@secondarykey INPE-15129-PRE/10036
%@copyholder SID/SCD
%@issn 0020-7608
%2 sid.inpe.br/iris@1916/2005/06.23.18.09.26
%@affiliation Instituto Nacional de  Pesquisas Espaciais, Laboratorio Associado Plasma(INPE, LAP)
%@affiliation Universidade de Brasilia, Instituto Fisica, Brasilia
%B International Journal of Quantum Chemistry
%P 685-694
%4 sid.inpe.br/iris@1916/2005/06.23.18.09
%D 2005
%V 103
%A Barreto, Patrícia Regina Pereira,
%A Vilela, A. F. A.,
%A Gargano,  R.,
%@dissemination WEBSCI; PORTALCAPES; COMPENDEX.
%@area FISPLASMA