Direct dynamics study of the photodissociation of triplet propanal at threshold

Chemical Physics Letters

Volumn 381, Issue 1-2, 2003, Pages 37-44

  Cordeiro, M N D S ^a,b   Martinez Nunez E ^a   Fernandez Ramos A ^a   Vazquez S A ^a  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b UNIVERSITY OF PORTO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

PROPIONALDEHYDE;

ARTICLE; CALCULATION; DISSOCIATION; DYNAMICS; ENERGY; ROTATION; SURFACE PROPERTY;

EID: 0242333940     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.07.034     Document Type: Article

References (35)

1. Houston P.L., Moore C.B. J. Chem. Phys. 65:1976;757.
2. Bamford D.J., Filseth S.V., Foltz M.F., Hepburn J.W., Moore C.B. J. Chem. Phys. 82:1985;3032.
3. Schinke R. Ann. Rev. Phys. Chem. 39:1988;39. and references therein.
4. Li X., Milliam J.M., Schlegel H.B. J. Chem. Phys. 113:2000;10062.
5. Noble M., Lee E.K.C. J. Chem. Phys. 81:1984;1632.
6. Kono T., Takayanagi M., Hanazaki I. J. Phys. Chem. 97:1993;12793.
7. Terentis A.C., Stone M., Kable S.H. J. Phys. Chem. 98:1994;10802.
8. Lee S.-H., Chen I.C. J. Chem. Phys. 105:1996;4597.
9. Leu C.-L., Chien V., Ni C.-K., Kung A.H., Chen I.-C. J. Phys. Chem. A. 104:2000;10362.
10. Gherman B.F., Friesner R.A., Wong T.-H., Min Z., Bersohn R. J. Chem. Phys. 114:2001;6128.
11. Kurosaki Y., Yokoyama K. Chem. Phys. Lett. 371:2003;568.
12. M.N.D.S. Cordeiro, E. Martínez-Nuñez, A. Fernandéz-Ramos, S.A. Vázquez, Chem. Phys. Lett., in press.
13. Klimkowski V.J., Van Nuffel P., Van den Enden L., Van Alsenoy C., Geise H.J., Scarsdale J.N., Schafer L. J. Comp. Chem. 5:1984;122.
14. Metha G.F., Buntine M.A., McGilvery D.C., Morrison R.J.S. J. Mol. Spectrosc. 165:1994;32.
15. Durig J.R., Guirgis G.A., Bell S., Brewer W.E. J. Phys. Chem. A. 101:1997;9240.
16. Martinez J.R.D., Buitrago A.A., Howell N.W., Hearn C.H., Joens J.A. Atmos. Environ. 26A:1992;785.
17. Blacet F.E., Pitts J.N. Jr. J. Am. Chem. Soc. 74:1952;3382.
18. Shepson P.B., Heicklen J. J. Photochem. 18:1982;169.
19. Heicklen J., Desai J., Bahta A., Harper C., Simoaitis R. J. Photochem. 34:1986;117.
20. Chen Y., Zhu L. J. Phys. Chem. A. 105:2001;9689.
21. Terentis A.C., Knepp P.T., Kable S.H. J. Phys. Chem. 99:1995;12704.
22. Terentis A.C., Knepp P.T., Kable S.H. Hepburn J.W. Laser techniques for state-selected and state-to-state chemistry III. Proc. SPIE. 2548:1995;328.
23. Metha G.F., Terentis A.C., Kable S.H. J. Phys. Chem. A. 106:2002;5817.
24. Schinke R. Photodissociation Dynamics. 1993;Cambridge University Press. p. 98.
25. Becke A.D. J. Chem. Phys. 98:1993;5648.
26. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200.
27. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
28. Frisch M.J.et al. GAUSSIAN 98, Revision A.11. 1998;Gaussian, Inc. Pittsburgh, PA.
29. González-Lafont A., Truong T., Truhlar D.G. J. Phys. Chem. 95:1991;4618.
30. Stewart J.P.P. J. Comput. Chem. 10:1989;209.
31. Hirota E. J. Mol. Struct. 146:1986;237.
32. Wigner E. Phys. Rev. 40:1932;749.
33. Peslherbe G.H., Wang H., Hase W.L. Adv. Chem. Phys. 105:1999;171.
34. E. Martínez-Núñez, A. Fernández-Ramos, S.A. Vázquez, A classical trajectory package for chemical reaction dynamics, based on the GENDYN code of D.L. Thompson.
35. J.P.P. Stewart, MOPAC7.0, A General Molecular Orbital Package QCPE, vol. 455, 1993.