Theoretical study of the reactions BF3+BX, where X = H or N

摘要

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.