Atmospheric chemistry of CHF2CHO: Study of the IR and UV - Vis absorption cross sections, photolysis, and OH-, Cl-, and NO3- Initiated oxidation

Journal of Physical Chemistry A

Volumn 109, Issue 16, 2005, Pages 3652-3662

  Sellevåg, Stig R ^a   Stenstrøm, Yngve ^b   Helgaker, Trygve ^a   Nielsen, Claus J ^a  

^a UNIVERSITY OF OSLO   (Norway)

^b NORWEGIAN UNIVERSITY OF LIFE SCIENCES   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

FLUORESCENCE; GAS ABSORPTION; OXIDATION; PHOTOLYSIS; QUANTUM THEORY; SYNTHESIS (CHEMICAL);

FLUORESCENCE MEASUREMENTS; GAS-PHASE OXIDATION; PHOTOLYTIC DISSOCIATION; QUANTUM YIELDS;

AROMATIC COMPOUNDS;

1,2 DICHLOROETHANE; ETHANE; PROPANE;

ABSORPTION; ARTICLE; CHEMISTRY; INFRARED RADIATION; INFRARED SPECTROPHOTOMETRY; KINETICS; METHODOLOGY; PHOTOCHEMISTRY; PHYSICAL CHEMISTRY; QUANTUM THEORY; STANDARD; TEMPERATURE; TIME; ULTRAVIOLET RADIATION; ULTRAVIOLET SPECTROPHOTOMETRY;

ABSORPTION; CHEMISTRY, PHYSICAL; ETHANE; ETHYLENE DICHLORIDES; INFRARED RAYS; KINETICS; PHOTOCHEMISTRY; PROPANE; QUANTUM THEORY; REFERENCE STANDARDS; SPECTROPHOTOMETRY, INFRARED; SPECTROPHOTOMETRY, ULTRAVIOLET; TEMPERATURE; TIME FACTORS; ULTRAVIOLET RAYS;

EID: 18444392410     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050313m     Document Type: Article

References (73)

1. Papadimitriou, V. C.; Prosmitis, A. V.; Lazarou, Y. G.; Papagiannakopoulus, P. J. Phys. Chem. A 2003, 107, 3733.
2. Sellevåg, S. R.; Nielsen, C. J.; Søvde, O. A.; Myhre, G.; Sundet, J. K.; Stordal, F.; Isaksen, I. S. A. Atmos. Environ. 2004, 38, 6725.
3. Scollard, D. J.; Treacy, J. J.; Sidebottom, H. W.; Balestra-Garcia, C.; Laverder, G.; LeBras, G.; MaeLeod, H.; Teton, S. J. Phys. Chem. 1993, 97, 4683.
4. Oyaro, N.; Sellevåg, S. R.; Nielsen, C. J. Environ. Sci. Technol. 2004, 38, 5567.
5. Oyaro, N.; Sellevåg, S. R.; Nielsen, C. J. J. Phys. Chem. A 2005, 109, 337.
6. McBee, E. T.; Pierce, O. R.; Hsu, C. G. Proc. Indiana Acad. Sci. 1955, 64, 108.
7. Yamada, B.; Campbell, R. W.; Vogl, O. Polym. J. (Tokyo) 1977, 9, 23.
8. Kaneko, S.; Yamazaki, T.; Kitazumc, T. J. Org. Chem. 1993, 58, 2302.
9. Aker, P. M.; Sloan, J. J. J. Chem. Phys. 1986, 85, 1412.
10. Huang, Y.; Gu, Y.; Liu, C.; Yang, X.; Tao, Y. Chem. Phys. Lett. 1986, 127, 432.
11. Streit, G. E.; Whitten, G. Z.; Johnston, H. S. Geophys. Res. Lett. 1976, 3, 521.
12. D'Ottone, L.; Bauer, D.; Campuzano-Jost, P.; Fardy, M.; Hynes, A. J. Phys. Chem. Chem. Phys. 2004, 6, 4275.
13. Becker, K. H. The European Photoreactor EUPHORE. Design and Technical Development of the European Photoreactor and First Experimental Results; Final Report of the EC-Project Contract EV5V-CT92-0059, Wuppertal, 1996.
14. Klotz, B.; Sorensen, S.; Barnes, I.; Becker, K. H.; Etzkom, T.; Volkamer, R.; Platt, U.; Wirtz, K.; Martin-Reviejo, M. J. Phys. Chem. A 1998, 102, 10289.
15. Magneron, L; Thevenet, R.; Mellouki, A.; Le Bras, G.; Moortgat, G. K.; Wirtz, K.;. Phys. Chem. A 2002, 106, 2526.
16. Volkamer, R.; Platt, U.; Wirtz, K. J. Phys. Chem. A 2001, 105, 7865.
17. Wenger, J. C.; Le Calve, S.; Sidebottom, H. W.; Wirtz, K.; Reviejo, M. M.; Franklin, J. A. Environ. Sci. Technol. 2004, 38, 831.
18. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
20. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
21. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
22. Frisch, M. J.; Tracks, 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.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; 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.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.11; Gaussian, Inc.: Pittsburgh, PA. 2001.
23. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
24. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
25. Gross, E. K. U.; Kohn, W. Adv. Quantum Chem. 1990, 21, 255.
26. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218.
27. Jensen, H. J. A.; Aagren, H. Chem. Phys. Lett. 1984, 110, 140.
28. Jensen, H. J. A.; Aagren, H. Chem. Phys. 1986, 104, 229.
29. Helgaker, T.; Aa. Jensen, H. J.; Joergensen, P.; Olsen, J.; Ruud, K.; Aagren, H.; Auer, A. A.; Bak, K. L.; Bakken, V.; Christiansen, O.; Coriani, S.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Femandez, B.; Haettig, C.; Hald, K.; Halkier, A.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Pedersen, T. B.; Ruden, T. A.; Sanchez, A.; Saue, T.; Sauer, S. P. A.; Schimmelpfennig, B.; Sylvester-Hvid, K. O.; Taylor, P. R.; Vahtras, O. Dalton. a molecular electronic structure program, Release 1.2, 2001.
30. Aa. Jensen, H. J.; Jørgensen, P.; Ågren, H.; Olsen, J. J. Chem. Phys. 1988, 88, 3834.
31. Ballard, J.; Knight, R. J.; Newnham, D. A.; Vander Auwera, J.; Herman, M.; Di Lonardo, G.; Masciarelli, G.; Nicoluisen, F. M.; Beukes, J. A.; Christensen, L. K.; McPhcat, R.; Duxbury, G.; Freckleton, R.; Shine, K. P. J. Quant. Spectrosc. Radiat. Transfer 2000, 56, 109.
32. Martinez, R. D.; Buitrago, A. A.; Howell, N. W.; Hearn, C. H.; Joens, J. A. Atmos. Environ., Part A 1992, 26A, 785.
33. Francisco, J. S.; Williams, I. H. Mol. Phys. 1992, 76, 1433.
34. Libuda, H.-G. Spektroskopische und kinetische Untersuchungen an halogenierten carbonylverbindungen von atmosphärischem interesse. Ph.D. Thesis, Bergischen Universität-Gesamthochschule, 1992.
35. Meller, R.; Boglu, D.; Moortgat, G. K. Absorption cross-section and photolysis studies of halogenated carbonyl compounds. Photooxidation of CF3-containing CFC-substitutes; STEP-HALOCSIDE/AFEAS Workshop; March 23-25, Dublin, 1993; p 130.
36. Seilevåg, S. R.; Kelly, T.; Sidebottom, H.; Nielsen, C. J. Phys. Chem. Chem. Phys. 2004, 6, 1243.
37. 2x+1CHO (x: = 1-4); The Fifth Informal Conference on Reaction Kinetics and Atmospheric Chemistry; June 11-13, LO-skolen Conference Center; Helsingør; Rosenøm, T., Langer, S., Johnson, M. S., Eds.; University of Copenhagen, Denmark, 2004; pp Poster A4.
38. York, D. Can. J. Phys. 1966, 44, 1079.
39. FACSIMILE for Windows, Version 4.0.31; MCPA Software Ltd.
40. Sander, S. P.; Friedl, R. R.; Golden, D. M.; Kurylo, M. J.; Huie, R. E.; Orkin, V. L.; Moortgat, G. K.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J.; Finlayson-Pitts, B. J. Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies. Evaluation Number 14; JPL Publication 02-25; National Aeronautics and Space Administration, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA, 2003.
41. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Crowley, J. N.; Hampson, R. F., Jr.; Hynes, R. G.; Jenkin, M. E.; Kerr, J. A.; Rossi, M. J.; Troe, J. Summary of evaluated kinetic and photochemical data for atmospheric chemistry; IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry. Web Version July 2004; http://www.iupackinetic.ch.cam.ac.uk/.
42. Atkinson, R. J. Phys. Chem. Ref. Data, Monogr. 1989, 1, 1.
43. Atkinson, R. J. Phys. Chem. Ref. Data, Monogr. 1994, 2, 1.
44. Semadeni, M.; Stocker, D. W.; Kerr, J. A. Int. J. Chem. Kinet. 1995, 27, 287.
45. Anderson, P. N.; Hites, R. A. Environ. Sci. Technol. 1996, 30, 301.
46. Kramp, F.; Paulson, S. E. J. Phys. Chem. A 1998, 102, 2685.
47. Bohn, B. J. Phys. Chem. A 2001, 105, 6092.
48. Wallington, T. J.; Andino, J. M.; Ball, J. C.; Japar, S. M. J. Atmos. Chem. 1990, 10, 301.
49. Atkinson, R.; Aschmann, S. M.; Goodman, M. A. Int. J. Chem. Kinet. 1987, 19, 299.
50. Noremsaune, I. M.; Langer, S.; Ljungstroem, E.; Nielsen, C. J. J. Chem. Soc., Faraday Trans. 1997, 93, 525.
51. D'Anna, B.; Andresen, O.; Gefen, Z.; Nielsen, C. J. Phys. Chem. Chem. Phys. 2001, 3, 3057.
52. D'Anna, B.; Bakken, V.; Beukes, J. A.; Nielsen, C. J.; Brudnik, K.; Jodkowski, J. T. Phys. Chem. Chem. Phys. 2003, 5, 1790.
53. Löwdin, P.-O. Rev. Mod. Phys. 1963, 35, 496.
54. Eisfeld, W.; Morokuma, K. J. Chem. Phys. 2000, 113, 5587.
55. Aloisio, S.; Francisco, J. S. J. Phys. Chem. A 2000, 104, 3211.
56. Alvarez-Idaboy, J. R.; Mora-Diez, N.; Boyd, R. J.; Vivier-Bunge, A. J. Am. Chem. Soc. 2001, 123, 2018.
57. Mora-Diez, N.; Alvarez-Idaboy, J. R.; Boyd, R. J. J. Phys. Chem. A 2001, 105, 9034.
58. Smith, I. W. M.; Ravishankara, A. R. J. Phys. Chem. A 2002, 106, 4798.
59. Moortgat, G. K. Evaluation of Radical Sources in Atmospheric Chemistry through Chamber and Laboratory Studies: RADICAL; Final report on EU project ENV4-CT97-0419; Max-Planck-Institut für Chemie, Atmospheric Chemistry Divition, Mainz, Germany. 2000.
60. Diau, E. W. G.; Kotting, C.; Zewail, A. H. ChemPhysChem 2001, 2, 273.
61. Setokuchi, O.; Matuzawa, S.; Shimizu, Y. Chem. Phys. Lett. 1998, 284, 19.
62. Kurosaki, Y.; Yokoyama, K. J. Phys. Chem. A 2002, 106, 11415.
63. Bernardi, F.; Olivucci, M.; Robb, M. A. Chem. Soc. Rev. 1996, 25, 321.
64. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003.
65. Parmenter, C. S.; Noyes, W. A., Jr. J. Am. Chem. Soc. 1963, 85, 416.
66. Horowitz, A.; Kershner, C. J.; Calvert, J. G.;. Phys. Chem. 1982, 86, 3094.
67. Horowitz, A.; Calvert, J. G. J. Phys. Chem. 1982, 86, 3105.
68. Temps, F. Private communication.
69. Prinn, R. G.; Huang, J.; Weiss, R. F.; Cunnold, D. M.; Fraser, P. J.; Simmonds, P. G.; McCulloch, A.; Harth, C.; Salameh, P.; O'Doherty, S.; Wang, R. H. J.; Porter, L.; Miller, B. R. Science 2001, 292, 1882.
70. de Bruyn, W. J.; Shorter, J. A.; Davidovits, P.; Worsnop, D. R.; Zahniser, M. S.; Kolb, C. E. Environ. Sci. Technol. 1995, 29, 1179.
71. Yadav, J. S.; Goddard, J. D. J. Chem. Phys. 1986, 84, 2682.
72. King, R. A.; Allen, W. D.; Schaefer, H. F., III J. Chem. Phys. 2000, 112, 5585.
73. Kurosaki, Y.; Yokoyama, K. Chem. Phys. Lett. 2003, 371, 568.