Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K

Normand C. Blais; Donald G. Truhlar; Bruce C. Garrett

doi:10.1021/j150609a003

Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K

Normand C. Blais, Donald G. Truhlar, Bruce C. Garrett

Chemistry (Twin Cities)

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Abstract

The quasiclassical trajectory method with Monte Carlo and importance sampling and with the Tolman interpretation of the activation energy has been used to calculate the activation energy for a bimolecular reaction at three temperatures in the range 444-2400 K. The activation energy is found to increase by 6 kcal/mol over this range.

Original language	English (US)
Pages (from-to)	1094-1096
Number of pages	3
Journal	Journal of physical chemistry
Volume	85
Issue number	9
DOIs	https://doi.org/10.1021/j150609a003
State	Published - Jan 1 1981

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title = "Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K",

abstract = "The quasiclassical trajectory method with Monte Carlo and importance sampling and with the Tolman interpretation of the activation energy has been used to calculate the activation energy for a bimolecular reaction at three temperatures in the range 444-2400 K. The activation energy is found to increase by 6 kcal/mol over this range.",

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AU - Truhlar, Donald G.

AU - Garrett, Bruce C.

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Y1 - 1981/1/1

N2 - The quasiclassical trajectory method with Monte Carlo and importance sampling and with the Tolman interpretation of the activation energy has been used to calculate the activation energy for a bimolecular reaction at three temperatures in the range 444-2400 K. The activation energy is found to increase by 6 kcal/mol over this range.

AB - The quasiclassical trajectory method with Monte Carlo and importance sampling and with the Tolman interpretation of the activation energy has been used to calculate the activation energy for a bimolecular reaction at three temperatures in the range 444-2400 K. The activation energy is found to increase by 6 kcal/mol over this range.

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Dynamical calculation of the temperature dependence of the activation energy for a chemical reaction from 444 to 2400 K

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