Reaction-path dynamics study of competing channels in the thermal unimolecular decomposition of isoxazole

Journal of Physical Chemistry

Volumn 100, Issue 22, 1996, Pages 9365-9369

  Okada, Kazumasa ^a   Saito, Ko ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DECOMPOSITION; MOLECULAR DYNAMICS; MOLECULES; THERMAL EFFECTS;

AB INITIO CALCULATIONS; CLASSICAL TRAJECTORY CALCULATIONS; INTRINSIC REACTION COORDINATES; ISOXAZOLES; MOLECULAR ORBITALS; REACTION PATH DYNAMICS; UNIMOLECULAR DECOMPOSITION;

ESTERS;

EID: 0030134368     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953290s     Document Type: Article

References (27)

1. Saito, K.; Shimofuji, K.; Adachi, K.; Watanabe, M.; Imamura, A. National Symposium on Shock Wave Phenomena', ISAS: Sagamihara, Japan, 1989; pp 65-78.
2. Saito, K.; Sasaki, T.; Ypshinobu, I.; Imamura, A. Chem. Phys. Lett. 1990, 170, 385.
3. Shimofuji, K.; Saito, K.; Imamura, A. J. Phys. Chem. 1991, 95, 155.
4. Oref, L; Rabinovitch, B. S. Ace. Chem. Res. 1979, 12, 166.
5. Okada, K.; Sugimoto, M.; Saito, K. Chem. Phys. 1994, 189, 629.
6. Lifshitz, A.; Wohlfeiler, D. J. Phys. Chem. 1992, 96, 4505.
7. Frisch, M. J.; Head-Gordon, M.; Schlegel, H. B.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R. L.; Kahn, L. R.; Stewart, J. J. P.; Fluder, E. M.; Topiol, S.; Pople, J. A. GAUSSIAN 88; Gaussian, Inc.: Pittsburgh PA, 1988.
8. Frisch, M. J.; Head-Gordon, M.; Trucks, G. W.; Foresman, J. B.; Schlegel, H. B.; Raghavachari, K.; Robb, M.; Binkley, J. S.; Gonzalez, C.; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R. L.; Kahn, L. R.; Stewart, J. J. P.; Topiol, S.; Pople, J. A. GAUSSIAN 90; Gaussian, Inc.: Pittsburgh, PA, 1990.
9. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN 92; Gaussian, Inc.: Pittsburgh PA, 1992.
10. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
11. Miller, W. H. J. Phys. Chem. 1983, 87, 3811.
12. Stewart, J. J. P.; Davis, L. P.; Burggraf, L. W. J. Comput. Chem. 1987,8, 1117.
13. Stewart, J. J. P. MOPAC Ver.6, QCPE Bull. 1989, 9, 10; revised as Ver. 6.01 by T. Hirano, University of Tokyo, for HITAC and UNIX machines;
14. JCPE Newslett. 1989, /, 10.
15. Stiefvater, O. L.; Nösberger, P.; Sheridan, J. Chem. Phys. 1975, 9, 435.
16. Komornicki, A.; Goddard, J. D.; Schaefer III, H. F. J. Am. Chem. Soc. 1980, 102, 1763.
17. Califano, S.; Piacenti, F.; Speroni, G. Spectrochim. Ada 1959,15, 86.
18. Adembri, G.; Speroni, G.; Califano, S. Spectrochim. Acta 1963, 19, 1145.
19. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initia Molecular Orbital Theory; Wiley-Interscience: New York, 1986.
20. Kato, S.; Morokuma, K. J. Chem. Phys. 1980, 73, 3900.
21. Morokuma, K.; Kalo, S. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum Press: New York, 1981; p 243.
22. Truhlar, D. G.; Isaacson, A. D. J. Chem. Phys. 1982, 77, 3516.
23. Waite, B. A.; Gray, S. K.; Miller, W. H. J. Chem. Phys. 1983, 78, 259.
24. Yamashita, K.; Yamabe, T. Int. J. Quantum Chem., Quantum Chem. Symp. 1983, 17, 111.
25. Doughty, A.; Bacskay, G. B.; Mackie, J. C. J. Phys. Chem. 1994, 98, 13546.
26. Lifshitz, A.; Wohlfeiler, D. J. Phys. Chem. 1992, 96, 7367.
27. Lifshitz, A.; Wohlfeiler, D.; Tamburu, C. J. Phys. Chem. 1995, 99, 11436.