A theoretical study of the dynamics of the S + c-C3H reaction

Journal of Physical Chemistry A

Volumn 106, Issue 37, 2002, Pages 8811-8819

  Flores, J R ^a   Martinez Nunez E ^b   Vazquez S A ^b   Gomez F J ^a  

^a UNIVERSITY OF VIGO   (Spain)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL REACTIONS; ELECTRODYNAMICS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GROUND STATE; HAMILTONIANS; POTENTIAL ENERGY;

COLLISION PROCESS;

HYDROCARBONS;

EID: 0037136787     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021215t     Document Type: Article

References (47)

1. Smith, D. Chem. Rev. 1992, 92, 1473.
2. Lovas, F.J.; Suenram, R.D.; Ogata, T.; Yamamoto, S. Astrophys. J. 1992, 399, 325.
3. Ohshima, Y.; Endo, Y. J. Mol. Spectrosc. 1992, 153, 627.
4. Hirahara, Y.; Ohshima, Y.; Endo, Y. Astrophys. J. 1993, 408, L113.
5. Kasai, Y.; Obi, K.; Ohshima, Y.; Hiahara, Y.; Endo, Y.; Kawaguchi, K.; Murakami, A. Astrophys. J. 1993, 410, L45.
6. Tang, J.; Saito, S.; J. Mol. Spectrosc. 1995, 169, 92.
7. Szczepanski, J.; Hodyss, R.; Fuller, J.; Vala, M. J. Phys. Chem. 1993, 97, 1975.
8. Maier, G.; Reisenauer, H.P.; Schrot, J.; Janoschek, R. Angew. Chem. Int. Ed. Engl. 1990, 29, 1464.
9. Lee, S. Chem. Phys. Lett. 1997, 268, 69.
10. Maclagan, R.G.A.R.; Sudkeaw, P. Chem. Phys. Lett. 1992, 194, 147.
11. Peeso, D.J.; Ewing, D.W.; Curtis, T.T. Chem. Phys. Lett. 1990, 166, 307.
12. Flores, J.R.; Pérez Juste, I.; Carballeira, L.; Estévez, C.; Gómez, F. Chem. Phys. Lett. 2001, 343, 105.
13. Murakami, A. Astrophys. J. 1990, 357, 288.
14. Seeger, S.; Botschwina, P.; Flügge, J.; Reisenauer, H.P.; Maier, G. J. Mol. Struct. (Theochem) 1994, 303, 213.
15. Millar, T.J.; Flores, J.R.; Markwick, A.J. Mont. Not. R. Astron. Soc. 2001, 327, 1173.
16. Petrie, S. Mont. Not. R. Astron. Soc. 1996, 281, 666.
17. Flores, J.R.; Gómez, F.J. J. Phys. Chem. A 2001, 105, 10384.
18. Martínez-Nuñez, E.; Flores, J.R.; Gómez, F.J. In Femtochemistry and Femtobiology: Ultrafast Dynamics in Molecular Science; Douhal, A., Santamaria, J., Eds.; World Scientific Publishing: Singapore, 2002, in press.
19. Stewart, J.P.P. J. Comput. Chem. 1989, 10, 209.
20. González-Lafont, A.; Truong, T.; Truhlar, D.G. J. Phys. Chem. 1991, 95, 4618.
21. Doubleday, C., Jr.; Bolton, K.; Peslherbe, G.H.; Hase, W.H. J. Am. Chem. Soc. 1996, 118, 9922.
22. Doubleday, C., Jr.; Bolton, K.; Peslherbe, G.H.; Hase, W.H. J. Phys. Chem. A. 1998, 102, 3648.
23. Bolton, K.; Hase, W.L.; Peslherbe, G.H. In Modern Methods for Multidimensional Dynamics Computation in Chemistry; Thompson, D.L., Ed.; World Scientific: Singapore, 1998; p 143.
24. Fosse, D.; Cernicharo, J.; Gerin, M.; Cox, P. Astrophys. J. 2001, 552, 168.
25. Ochsenfeld, C.; Kaiser, R.I.; Lee, Y.T.; Suits, A.G.; Head-Gordon, M. J. Chem. Phys. 1997, 106, 4141.
26. Kaiser, R.I.; Oschsenfeld, C.; Head-Gordon, M.; Lee, Y.T.; Suits, A.G. Dep. Chem., University California, Berkeley, CA. Science 1996, 274, 1508.
27. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
28. Pople, J.A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
29. McLean, A.D.; Chandler, G.S. J. Chem. Phys. 1980, 72, 5639.
30. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
31. Curtiss, L.A.; Carpenter, J.E.; Raghavachari, K.; Pople, J.A. J. Chem. Phys. 1987, 87, 5968.
32. Dateo, C.E.; Clary, D.C. J. Chem. Phys. 1989, 90, 7216.
33. Jacox, M.E. Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules in NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Mallard, W.G., Linstrom, P.J., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, February.
34. Flores, J.R.; Gómez, F. J. Mol. Phys. 2002, 100, 569.
35. Pack, R.T. J. Chem. Phys. 1974, 60, 633.
36. Buckingham, A.D. In Intermolecular Forces; Hirschfelder, J.O., Ed.; John Wiley & Sons: New York, 1967.
37. 2).
38. Flores, J.R.; Estévez, C.M.; Pérez I.; Carballeira, L. J. Phys. Chem. A 2001, 105, 4716.
39. Hase, W.L.; Buckowski, D.G. Chem. Phys. Lett. 1980, 74, 284.
40. Thompson, D.L. GENDYN program.
41. Stewart, J.P.P. MOPAC7.0, a General Molecular Orbital Package; QCPE, 1993; p 455.
42. Hutchinson, J.S.; Reinhardt, W.P.; Hynes, J.P. J. Chem. Phys. 1983, 79, 4247.
43. Hutchinson, J.S. In Advances in Classical Trajectory Methods; Hase, W.L., Ed.; Jai Press Inc.: London, 1992; Vol. 1.
44. Hutchinson, J.S. In Dynamics of Molecules and Chemical Reactions; Wyatt, R.E., Zhang, J.Z.H., Eds.; Marcell Dekker: New York, 1996.
45. Kroes, G.-J.; Rettschnick, R.P.H. J. Chem. Phys. 1989, 91, 1556.
46. Augustin, S.D.; Miller, W.H. J. Chem. Phys. 1974, 61, 3155.
47. Goldstein, H. Classical Mechanics; Addison-Wesley: New York, 1980.