Insights into photodissociation dynamics of propionyl chloride from ab initio calculations and molecular dynamics simulations

Journal of Physical Chemistry A

Volumn 110, Issue 3, 2006, Pages 944-950

  Chen, Shi Lv ^a   Fang, Wei Hai ^a  

^a BEIJING NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; COMPUTER SIMULATION; HYDROCHLORIC ACID; ISOMERIZATION; MOLECULAR DYNAMICS; SULFUR COMPOUNDS;

ARGON MATRIX; ELIMINATION REACTIONS; MOLECULAR DYNAMICS SIMULATIONS; PHOTODISSOCIATION DYNAMICS;

PHOTODISSOCIATION;

EID: 33644554826     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0547257     Document Type: Article

References (40)

1. Li, H.; Li, Q.; Mao, W.; Zhu, Q.; Kong, F. J. Chem. Phys. 1997, 106, 5943.
2. Winter, P. R.; Rowland, B.; Hess, W. P.; Radziszewski, J. F.; Nimlos, M. R.; Ellison, G. B. J. Phys. Chem. A 1998, 102, 3238.
3. McCunn, L. R.; Krisch, M. J.; Takematsu, K.; Butler, L. J. J. Phys. Chem. A 2004, 108, 7889.
4. Seinfeld, J. H.; Pandis, S. N. Atmospheric Chemistry and Physics; From Air Pollution to Climate Change; John Wiley & Sons: New York, 1998.
5. Vaida, V.; Solomon, S.; Richard, E. C.; Ruhl, E.; Jefferson, A. Nature 1989, 342, 405.
6. Mereau, R.; Rayez, M.-T.; Rayez, J.-C.; Caralp, F.; Lesclaux, R. Phys. Chem. Chem. Phys. 2001, 3, 4712.
7. Karlsson, H. J. Mol. Struct. 1976, 33, 227.
8. Mata, F.; Alonso, J. L. J. Mol. Struct. 1979, 56, 199.
9. Frankiss, S. G.; Kynaston, W. Spectrochim, Acta 1975, 31A, 661.
10. Dyngeseth, S.; Schei, S. H.; Hagen, K. J. Mol. Struct. 1984, 116, 257.
11. Durig, J. R.; McArver, A. Q.; Phan, H. V.; Guirgis, C. A. J. Phys. Chem. 1991, 95, 539.
12. Rowland, B.; Hess, W. P. J. Phys. Chem. A 1997, 101, 8049.
13. Deshmukh, S.; Myers, J., D.; Xantheas, S. S.; Hess, W. P. J. Phys. Chem. 1994, 98, 12535.
14. Durig, J. R.; Li, Y.; Shen, S.; Durig, D. T. J. Mol. Struct. 1998, 449, 131.
15. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
18. Schmidt, M. W.; Gordon, M. S. Annu. Rev. Phys. Chem. 1998, 49, 233.
19. Frisch, M. J.; Ragazos, I. N.; Robb, M. A.; Schlegel, H. B. Chem. Phys. Lett. 1992, 189, 524.;
20. Yamamoto, N.; Vreven, T.; Robb, M. A.; Frisch, M. J.; Schlegel, H. B. Chem. Phys. Lett. 1996, 250, 373.
21. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
22. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
23. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
24. Frisch, M. J., et al. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
25. MOLPRO is a package of ab initio programs written by Werner, H.-J., et al.
26. Thompson, D. L. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Kollman, P. A., Clark, T., Schaefer, H. F., III, Gasteiger, J., Schreiner, P. R., Eds.; Wiley: Chichester, 1998; p 3506.
27. Bolton, K.; Hase, W. L.; Peshlherbe, G. H. In Modern Methods for Multidimensional Dynamics Computation in Chemistry; Thompson, D. L., Ed.; World Scientific: Singapore, 1998; p 143.
28. Helgaker, T.; Uggerud, E.; Jensen, H. J. A. Chem. Phys. Lett. 1990, 173, 145.
29. Millam, J. M.; Bakken, V.; Chen, W.; Hase, W. L.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 3800.
30. Sun, L.; Song, K.; Hase, W. L. Science 2002, 296, 875.
31. Ammal, S. C.; Yamataka, H.; Aida, A.; Dupuis, M. Science 2003, 299, 1555.
32. Hepburn, J. W.; Buss, R. J.; Butler, J. L.; Lee, Y. T. J. Phys. Chem. 1983, 87, 3638.
33. Li, X.; Millam, J. M.; Schlegel, H. B. J. Chem. Phys. 2001, 114, 8897.
34. King, R. A.; Allen, W. D.; Schaefer, H. F., III. J. Chem. Phys. 2000, 112, 5585.
35. Diau, E. W.-G.; Kotting, C.; Zewail, A. H. ChemPhysChem 2001, 2, 273.
36. Fang, W.-H.; Liu, R.-Z. J. Chem. Phys. 2001, 115, 10431.
37. Chen, X.-B.; Fang, W.-H. J. Am. Chem. Soc. 2003, 125, 9689.
38. Eyring, H.; Lin, S. H.; Lin, S. M. Basic Chemical Kinetics; Wiley: New York, 1980.
39. Miller, W. H. J. Am. Chem. Soc. 1979, 101, 220.
40. Cossi, M.; Barone, V.; Robb, M. A. J. Chem. Phys. 1999, 111, 5295.