Modeling the reaction of Fe Atoms with CCl4

Journal of Physical Chemistry C

Volumn 113, Issue 5, 2009, Pages 1830-1836

  Camaioni, Donald M ^a   Ginovska, Bojana ^a   Dupuis, Michel ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON OXIDES; CL ATOMS; DENSITY FUNCTIONAL; ELECTRONIC STRUCTURE CALCULATIONS; EXPERIMENTAL STUDIES; FE ATOMS; GAS-PHASE; INTERMEDIATE COMPLEXES; IRON ATOMS; LOW TEMPERATURES; OXYGEN-CONTAINING COMPOUNDS; POTENTIAL REACTIONS; REACTIVE MODELS;

CARBON TETRACHLORIDE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; IRON OXIDES; LEAD; OXYGEN; STOICHIOMETRY;

ATOMS;

EID: 61649108353     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp807604f     Document Type: Article

References (41)

1. Tratnyek, P. G.; Johnson, R. L. Nano Today 2006, 1, 44.
2. Elliott, D. W.; Zhang, W. X. Environ. Sci. Technol. 2001, 35, 4922.
3. Johnson, T. L.; Scherer, M. M.; Tratnyek, P. G. Environ. Sci. Technol. 1996, 30, 2634.
4. Preis, S.; Kallas, J. Environ. Chem. Lett. 2004, 2, 9.
5. Tratnyek, P. G.; Scherer, M. M.; Johnson, T. J.; Matheson, L. J. Permeable reactive barriers of iron and other zero-valent metals. In Chemical Degradation Methods for Wastes and Pollutants: EnVironmental and Industrial Applications; Tarr, M. A., Ed.; Marcel Dekker: New York, 2003; pp 371-421.
6. Glazier, R.; Venkatakrishnan, R.; Gheorghiu, F.; Walata, L.; Nash, R.; Zhang, W. X. Civ. Eng. 2003, 73, 64.
7. Parkinson, G. S.; Dohna'lek, Z.; Smith, R. S.; Kay, B. D. J. Phys. Chem. C 2009, 113, 1818.
8. Liu, S. R.; Dohnalek, Z.; Smith, R. S.; Kay, B. D. J. Phys. Chem. B 2004, 108, 3644.
9. Cedeno, D. L.; Weitz, E. J. Phys. Chem. A 2000, 104, 8011.
10. Mansuy, D.; Lange, M.; Chottard, J. C.; Bartoli, J. F.; Chevrier, B.; Weiss, R. Angew. Chem., Int. Ed. Engl. 1978, 17, 781.
11. Lyon, J. T.; Andrews, L. Organometallics 2007, 26, 2519. Lyon, J. T.; Andrews, L.; Cho, H. G. Organometallics 2006, 25, 4040. Andrews, L. Inorg. Chem. 2006, 45, 9858. Cho, H. G.; Lyon, J.; Andrews, L. Organometallics 2008, 27, 5241.
12. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
13. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
14. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
15. Schafer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
16. Straatsma, T. P.; Apra, E ; Windus, T. L.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Harrison, R.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Früchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z.; NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.0; Pacific Northwest National Laboratory: Richland, WA, 2006. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. High Performance Computational Chemistry: an Overview of NWChem a Distributed Parallel Application. Comput. Phys. Commun. 2000, 128, 260.
17. Bode, B. M.; Gordon, M. S. J. Mol. Graphics Mod. 1998, 16, 133.
18. (a) Bell, R. P. Proc. R. Soc. London Ser. A 1936, 154, 414.
19. (b) Bell, R. P.; Lidwell, O. M. Proc. R. Soc. London Ser. A 1940, 176, 114.
20. (c) Ogg, R. A., Jr.; Polanyi, M. Trans. Faraday Soc. 1935, 31, 604.
21. (d) Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1935, 31, 875.
22. (e) Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1936, 32, 1333.
23. (f) Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1937, 33, 448.
24. (g) Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1938, 34, 11.
25. (h) Evans, M. G.; Warhurst, E. Trans. Faraday Soc. 1938, 34, 614.
26. (i) Evans, M. G. Trans. Faraday Soc. 1939, 35, 824.
27. (j) Baughan, E. C.; Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1941, 37, 377.
28. (k) Baughan, E. C.; Polanyi, M. Trans. Faraday Soc. 1941, 37, 648.
29. (l) Evans, M. G. Trans. Faraday Soc. 1946, 42, 719.
30. (m) Warhurst, E. Trans Faraday Soc. 1949, 45, 461.
31. (n) Warhurst, E. Proc. R. Soc. London Ser. A 1951, 207, 32.
32. Gutsev, G. L.; Bauschlicher, C. W., Jr. J. Phys. Chem. A 2003, 107, 7013.
33. Gutsev, G. L.; Bauschlicher, C. W. Chem. Phys. 2003, 291, 27.
34. Sorkin, A.; Iron, M. A.; Truhlar, D. G. J. Chem. Theory Comput. 2008, 4, 307.
35. Nielsen, I. M. B.; Allendorf, M. D. J. Phys. Chem. A 2005, 109, 928.
36. Mebel, A. M.; Hwang, D. Y. J. Phys. Chem. A 2001, 105, 7460.
37. Mayer, I. Chem. Phys. Lett. 1983, 97, 270.
38. Armentrout, P. B. Annu. Rev. Phys. Chem. 2001, 52, 423.
39. For example, see. Bridgeman, A. J.; Cavigliasso, G.; Ireland, L. R.; Rothery, J. J. Chem. Soc., Dalton Trans. 2001, 2095.
40. Hildenbrand, D. L. J. Chem. Phys. 1995, 103, 2634.
41. Linstrom, P. J., Mallard, W. G., Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD, 2005; http://webbook.nist.gov.