Direct ab initio dynamics study of the reaction of the hydrogen atom with formyl chloride

Journal of Physical Chemistry A

Volumn 107, Issue 48, 2003, Pages 10435-10440

  Li, Qian Shu ^a   Luo, Qiong ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DIRECT AB INITIO DYNAMICS; FORMYL CHLORIDE; HARMONIC VIBRATIONAL FREQUENCIES; IMPROVED CANONICAL VARIATIONAL TRANSITION CORRECTION; MINIMUM ENERGY PATHS; TRANSITION STATE THEORY;

ELECTRON TRANSITIONS; ELECTRON TUNNELING; ENTHALPY; GROUND STATE; HARMONIC GENERATION; HYDROGEN; MOLECULAR DYNAMICS; POTENTIAL ENERGY; RATE CONSTANTS; TEMPERATURE; VARIATIONAL TECHNIQUES;

FLUORINE COMPOUNDS;

EID: 0346947316     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0360568     Document Type: Article

References (54)

1. Prather, M. J.; Watson, R. T. Nature 1990, 344, 729.
2. Anderson, J. G.; Toohey, D. W.; Brune W.H. Science 1991, 251, 39.
3. Rowland, F. S. Ambio 1990, 19, 281.
4. Rowland, F. S. Environ. Sci. Technol. 1991, 25, 622.
5. WMO Scientific Assessment of Stratospheric Ozone: 1989, World Meteorological Organization Global Ozone Research and Monitoring Project; WMO: Geneva, Switzerland, 1990; Report No. 20, Volume I.
6. WMO Scientific Assessment of Ozone Depletion: 1991, World Meteorological Organization Global Ozone Research and Monitoring Project; WMO: Geneva, Switzerland, 1992. Report No. 25.
7. McFarland, M. Environ. Sci. Technol. 1989, 23, 1203.
8. WMO Scientific Assessment of Stratospheric Ozone: 1989, World Meteorological Organization Global Ozone Research and Monitoring Project; WMO: Geneva, Switzerland, 1990; Report No. 20, Volume II.
9. Hoffman, J. S. Ambio 1990, 19, 329.
10. Atkinson, R. Tropospheric reactions of the haloalkyl radicals from hydroxyl radical reaction with a series of alternative fluorocarbons, in Scientific Assessment of Stratospheric Ozone: 1989, World Meteorological Organization Global Ozone Research and Monitoring Project; WMO: Geneva, Switzerland, 1990; Report No. 20, Volume II, pp 165-205.
11. Tuazon, E. C.; Atkinson, R.; Aschmann, S.M.; Goodman, M.A.; Winer, A.M. Int. J. Chem. Kinet. 1988, 20, 241.
12. Sanhueza, E.; Heicklen, J. J. Phys. Chem. 1975, 79, 7.
13. Niki, H.; Maker, P.D.; Savage, C.M.; Breitenbach, L.P.; Martinez, R.I. Herron, J.T. J. Phys. Chem. 1982, 86, 1858.
14. Niki, H.; Maker, P.D.; Breitenbach, L.P. Int. J. Chem. Kinet. 1980, 12, 1001.
15. Gay, W.B.; Hanst, P.L.; Bufalini, J.J.; Noonan, R.C. Environ. Sci. Technol. 1976, 10, 58.
16. Fantechi, G.; Jensen, N.R.; Saastad, O.; Hjorth, J.; Peeters, J. J. Atoms. Chem. 1998, 31, 247.
17. Atkinson, E.; Baulch, D.L.; Cox, R.A.; Hampson, R.F. Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. J. Phys. Chem. Ref. Data 1997, 26, 521.
18. Catoire, V.; Lesclaux, R.; Schneider, W.F.; Wallington, T.J. J. Phys. Chem. 1996, 100, 14356.
19. Wallington, T. J.; Hurley, M. D.; Schneider, W. F. Chem. Phys. Lett. 1996, 251, 164.
20. Libuda, H. G.; Zabel, F.; Fink, E. H.; Becker, K. H. J. Phys. Chem. 1990, 94, 5860.
21. Francisco, J. S. J. Chem. Phys. 1996, 96, 7597.
22. Mora-Diez, N.; Alvarez-Idaboy, J. R.; Boyd, R. J. J. Phys. Chem. 2001, 105, 9034.
23. Niki, H.; Maker, P.D.; Savage, C.M.; Breitenbach, L.P. Int. J. Chem. Kinet. 1980, 12, 915.
24. Jasien, P.G. J. Phys. Chem. 1994, 98, 2859.
25. Tyrell, J.; Lewis-Bevan, W. J. Phys. Chem. 1992, 96, 1691.
26. Garrett, B.C.; Truhlar, D.G.; Grew, R.S.; Magnuson, A.W. J. Phys. Chem. 1980, 84, 1730.
27. Liu, Y.-P.; Lynch, G.C.; Truong, T.N.; Lu, D.-h.; Truhlar, D.G. J. Am. Chem. Soc. 1993, 115, 2408.
28. Lu, D.-h. Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 71, 235.
29. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
30. Truong, T. N.; Truhlar, D. G. J. Chem. Phys. 1990, 93, 1761.
31. Chuang, Y.-Y.; Corchado, J. C.; Fast, P. L.; Villa, J.; Hu, W.-P.; Liu, Y.-P., Lynch, G. C.; Jackels, C. F.; Nguyen, K.; Gu, M. Z.; Rossi, I.; Coitino, E.; Clayton, S.; Melissas, V. S.; Lynch, B. J.; Stecker, R.; Garret, B. C. ; Isaacson, A. D.; Truhlar, D. G. POLYRATE, version 8.2; University of Minnesota: Minneapolis, Minnesota, 1999.
32. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
33. Lee, C.; Yang, W.; Parr R. G. Phys. Rev. B 1988, 37, 785.
34. Moller, C.; Plesst, M. S. Phys. Rev. 1934, 46, 618.
35. Pople, J. A.; Head-Gordon, M. Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
36. Peterson, K. A.; Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1994, 100, 7410.
37. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358.
38. Miller, J. A.; Klippenstein, S. J. J. Phys. Chem. A 2003, 107, 2680.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, R. J.; 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. Peterson, 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.
40. Rayez, M. T. Rayez, J. C. J. Phys. Chem. 1994, 98, 11342.
41. Defrees, D. J.; Levi, B. A.; Pollack, S. K.; Hehre, W. J.; Binkley, J. S.; Pople, J. A. J. Am. Chem. Soc. 1979, 101, 4085.
42. Davis, R. W.; Gerry, M. C. L. J. Mol. Spectrosc. 1983, 97, 117.
43. Fang, W.-H.; Liu, R.-Z.; J. Chem. Phys. 2001, 115, 10431.
44. Anand, S.; Schlegel, H. B. J. Phys. Chem. A 2002, 106, 11623.
45. Joo, D.-L.; Laboy, J.; Kolomeisky, A.; Zhuo, Q.; Clouthier, D. J.; Chan, C. P.; Merer,A. J.; Judge, R. H. J. Mol. Spectrosc. 1995, 170, 346.
46. Joo, D.-L.; Clouthier, D. J.; Merer, A. J. J. Chem. Phys. 1994, 101, 31.
47. French, J. L.; Clouthier, D. J.; Chan, C. P.; Ma, E. S. F.; Lai, V.W.-M.; Meter, A. J.; Judge, R. H. J. Mol. Spectrosc. 1994, 168, 99.
48. Fridgen, T. D.; Parnis, J. M. J. Phys. Chem. A 1997, 101, 5117.
49. Schnockel, H.; Eberlein, R. A.; Plitt, H. S. J. Chem. Phys. 1992, 97, 4.
50. Chen, S.-H.; Chu, L.-K.; Chen, Y.-J.; Chen, I.-C.; Lee, Y.-P. Chem. Phys. Lett. 2001, 333, 365.
51. Pettersson, M.; Khriachtchev, L.; Jolkkonen, S.; Rasanen, M. J. Phys. Chem. A 1999, 103, 9154.
52. JANAF Thermechemical Tables, 2nd ed.; National Bureau of Standards: Washington, DC, 1986; Vol. 37.
53. Joo, D. l.; Clouthier, D. J.; Lau, B.; Merer, A. J. J. Mol. Spectrosc. 1993, 161, 123.
54. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.