%0 Journal Article %1 Barreto2003 %A Barreto, P. R.P. %A Vilela, A. F.A. %A Gargano, R. %D 2003 %J Journal of Molecular Structure %K Bimolecular Conventional Direct GAUSSIAN98; Kinetics; Thermal Thermodynamic abstraction; constants; dynamics; properties rate state theory; transition %P 664--665 %T A simple program to determine the reaction rate and thermodynamic properties of reacting system %V 135--143 %X We developed a simple program to determine the reaction rate by using conventional transition state theory with the Wigner transmission coefficient and also the thermodynamic properties of the species. The hydrogen abstraction in the reaction NH3 NH2 H2 is used as a model to demonstrate usage of the program. The rate constants have been computed for the gas-phase chemical reaction over the temperature range of 200-4000 K. Our data are in a good agreement with the published data for this reaction.

@article{Barreto2003, abstract = {We developed a simple program to determine the reaction rate by using conventional transition state theory with the Wigner transmission coefficient and also the thermodynamic properties of the species. The hydrogen abstraction in the reaction NH3 NH2 H2 is used as a model to demonstrate usage of the program. The rate constants have been computed for the gas-phase chemical reaction over the temperature range of 200-4000 K. Our data are in a good agreement with the published data for this reaction.}, added-at = {2009-11-05T12:01:24.000+0100}, author = {Barreto, P. R.P. and Vilela, A. F.A. and Gargano, R.}, biburl = {https://www.bibsonomy.org/bibtex/2413fc5ed3dca773ab5002025e39950d1/ghuot}, file = {barreto2003.pdf:C\:\\Documents and Settings\\Guillaume\\Bureau\\ACERDE\\Articles\\BN\\barreto2003.pdf:PDF}, interhash = {950a408e04779015c80868566f04e327}, intrahash = {413fc5ed3dca773ab5002025e39950d1}, journal = {Journal of Molecular Structure}, keywords = {Bimolecular Conventional Direct GAUSSIAN98; Kinetics; Thermal Thermodynamic abstraction; constants; dynamics; properties rate state theory; transition}, owner = {Guillaume}, pages = {664--665}, timestamp = {2009-11-05T12:01:24.000+0100}, title = {A simple program to determine the reaction rate and thermodynamic properties of reacting system}, volume = {135--143}, year = 2003 }