Ab initio study on the thermal decomposition of CH3CF2O radical

Bulletin of the Korean Chemical Society

Volumn 30, Issue 12, 2009, Pages 2973-2978

  Singh, Hari Ji ^a   Mishra, Bhupesh Kumar ^a   Gour, Nand Kishor ^a  

^a D D U GORAKHPUR UNIVERSITY   (India)

Author keywords

Decomposition of HFC; HFC 152a; PES; Transition state theory

Indexed keywords

AB INITIO; AB INITIO STUDY; BARRIER HEIGHTS; BASIS SETS; C-C BONDS; CCSD; DECOMPOSITION PATHWAY; DECOMPOSITION REACTION; DFT-B3LYP; HFC-152A; INTRINSIC REACTION COORDINATE; MP2 LEVELS; O RADICALS; OPTIMIZED GEOMETRIES; QUANTUM MECHANICAL METHOD; SINGLE-POINT ENERGY; THERMAL DECOMPOSITIONS; TRANSITION STATE; TRANSITION STATE THEORIES;

POTENTIAL ENERGY; PYROLYSIS; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS; SURFACE PHENOMENA;

POTENTIAL ENERGY SURFACES;

EID: 76649114344     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2009.30.12.2973     Document Type: Article

References (28)

1. Molina, M. J.; Rowland, F. S. Nature 1974, 249, 810.
2. Anderson, J. G.; Toohey, D. W.; Brune, W. H. Science 1991, 39, 251.
3. Rowland, F. S. Ambio. 1990, 19, 281.
4. Rowland, F. S.; Molina, M. J. Chem. Eng. News. 1994, 8, 72.
5. Hoffman, J. S. Ambio. 1990, 19, 329.
6. Solomon, S. Nature 1990, 347, 6291.
7. Rowland, F. S. Ann. Rev. Phys. Chem. 1991, 42, 731.
8. Atkinson, R. In Scientific Assessment of Stratospheric Ozone, Vol II. World Meteorological Organization Global Ozone Research and Monitoring Project report No-20, 1989.
9. World Meteorological Organization. Scientific Assessment of Ozone Depletion Report No 47, Global Ozone Research and Monitoring Project, 2002.
10. Gierczak, T.; Talukdar, R.; Vaghjiani, G. L.; Lovejoy, E. R.; Ravishankara, A. R. J. Geophys. Rev. 1991, 96, 5001.
11. Atkinson, R. J. Phys. Chem. 1989, 18, 1.
12. Brasseur, G. P.; Orlando, J. J. Atmospheric Chemistry and Global Change; Oxford University Press: New York, 1999.
13. Wallington, T. J.; Hurley, M. D. Francheboud, J. M.; Orlando, J. J.; Tyndall, G. S.; Sehested, J.; Møgelberg,T. E.; Nielsen, O. J. J. Phys. Chem. 1996, 100, 18116.
14. Wallington, T. J.; Hurley, M. D.; Anderson, M. P.; Toft, A. J. Phys. Chem A 2005, 109, 9061.
15. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York. 1986.
16. Frisch, M. J. et al. Gaussian 03 (Revision C.02); Gaussian Inc.; Wallingford, CT, 2004.
17. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
18. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37, 785.
19. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
20. Gonzalez, C.; Schlege, H. B. J. Chem. Phys. 1990, 94, 5523.
21. Pople, J. A.; Head-Gordan, M.; Raghavachari, K. J. Chem, Phys. 1987, 87, 5968.
22. Watts, J. D.; Gauss, J.; Bartlett, R. J. Chem. Phys. Lett. 1992, 200, 1.
23. Frisch, A.; Nielsen, A. B.; Holder, A. J. GaussView Users Manual; Gaussian Inc.: 2000.
24. Hou, H.; Wang, B. Phys. Chem. Chem. Phys. 2000, 2, 61.
25. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
26. Wigner, E. P. Z. Phys. Chem. 1932, B19, 203.
27. Stevens, J. E.; Khayat, R. A. J.; Radkevich, O.; Brown, J. J. Phys. Chem. 2004, 108, 11354.
28. Caralp, F.; Devolder, P.; Fittschen, C.; Gomez, N.; Hippler, H.; Mereau, R.; Rayez, M. T.; Striebel, F.; Viskolcz, B. Phys. Chem. Chem. Phys. 1999, 1, 2935.