A simple program to determine the reaction rate and thermodynamic properties of reacting system

Journal of Molecular Structure: THEOCHEM

Volumn 664-665, Issue , 2003, Pages 135-143

  Barreto, Patrícia R P ^a   Vilela, Alessandra F A ^b   Gargano, Ricardo ^b  

^a INSTITUTO NACIONAL DE PESQUISAS ESPACIAIS   (Brazil)

^b UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

Bimolecular abstraction; Conventional transition state theory; Direct dynamics; GAUSSIAN98; Kinetics; Thermal rate constants; Thermodynamic properties

Indexed keywords

HYDROGEN;

ARTICLE; CALCULATION; CHEMICAL REACTION; CHEMICAL REACTION KINETICS; COMPUTER PROGRAM; GAS; PARTITION COEFFICIENT; PUBLICATION; REACTION ANALYSIS; SPECIES; STATISTICAL ANALYSIS; TEMPERATURE; THEORY; THERMODYNAMICS; TRANSITION STATE;

EID: 17344380604     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.098     Document Type: Article

References (29)

1. W. Kalss, R. Haubner, B. Lux, Diamond Relat. Mater. 7 (1998) 369.
2. O. Dugne, S. Prouhet, A. Guette, R. Naslain, J. Alloy Compd 176 (1991) 187.
3. H. Hannache, R. Naslain, C. Bernard, L. Heraud, in: Proceedings of the Fourth European Conference on Chemical Vapour Deposition, 1983, p. 305.
4. S. Matsumoto, N. Nishida, K. Akashi, K. Sugai, J. Mater. Sci. 31 (1996) 713.
5. H. Hannache, R. Naslain, C. Bernard, J. Less-Common Met. 95 (1983) 221.
6. A.H. McDaniel, M.D. Allendorf, J. Phys. Chem. A 102 (1998) 7804.
7. M.D. Allendorf, C.F. Melius, J. Phys. Chem. A 101 (1997) 2670.
8. P. Barreto, M. Cappelli, S. Matsumoto, in: 2000 International Congress on Plasma Physics, vol. 3, 2000, p. 904.
9. P. Barreto, A.E. Kull, M. Cappelli, in: 6° Encontro Brasileiro de Física dos Plasma, 2001, p. 30.
10. P. Barreto, in: 6° Encontro Brasileiro de Física dos Plasma, 2001, p. 31.
11. P.R.P. Barreto, M.A. Cappelli, Private communication, 2000.
12. P.R.P. Barreto, Desenvolvimento de Mecanismo Cinético para o Crescimento de Nitreto de Boro, Relatório de Pesquisa INPE-8701-PRP/227, Instituto Nacional de Pesquisas Espaciais, São José dos Campos SP, 2002 (in Portuguese).
13. E. Henon, F. Bohr, J. Mol. Struct. (Theochem) 531 (2000) 283.
14. J. Espinosa-Garcia, J.C. Corchado, J. Chem. Phys. 101 (1994) 1333.
15. B.C. Garrett, M.L. Koszykowski, C.F. Melius, M. Page, J. Phys. Chem. 94 (1990) 7096.
16. J.C. Corchado, J.E. Garcia, J. Chem. Phys. 106 (1997) 4013.
17. J.E. Garcia, S. Toloza, J.C. Corchado, J. Phys. Chem. 98 (1994) 2337.
18. P. Marshall, A. Fontijn, J. Phys. Chem. 91 (1987) 6297.
19. T. Ko, P. Marshall, A. Fontijn, J. Phys. Chem. 94 (1990) 1401.
20. J.V. Michael, J.W. Sutherland, R.B. Klemm, J. Phys. Chem. 90 (1986) 497.
21. P. Marshall, A. Fontijn, J. Chem. Phys. 85 (1986) 2637.
22. W. Hack, P. Rouveirolles, H.G. Wagner, J. Phys. Chem. 90 (1986) 2505.
23. D. Rapp, Statistic Mechanics, Holt, Rinehart & Winston, New York, 1972.
24. M.J. Pilling, P.W. Seakins, Reaction Kinetics, seconded., Oxford Science, Oxford, 1995.
25. D.M. Golden, Evaluation of chemical thermodynamics and rate parameters for use in combustion modeling, in: W. Bartok, A.F. Sarofim (Eds.), Fossil Fuel Combustion: A Source Book, Wiley, New York, 1991, pp. 49, (Chapter 2).
26. D.G. Truhlar, A.D. Isaacson, B.C. Garrett, Generalized transition state theory, Theory of Chemical Reaction Dynamics, vol. 4, CRC Press, Boca Raton, Florida, 1985, (Chapter 2).
27. M.J. Frisch, et al., GAUSSIAN 98, Revision a.9, Gaussian, Pittsburgh, PA, 1998.
28. J.M.W. Chase, J. Phys. Chem. Ref. Data (1998) (Monograph 9).
29. J.C. Corchado, et al., Polyrate - Version 8.7, Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota, 2001, p. 55455.