Oxidation of alkali-metal atoms with nitrous oxide: Molecular mechanisms from first principles calculations

Journal of Physical Chemistry A

Volumn 108, Issue 7, 2004, Pages 1268-1274

  Tishchenko, Oksana ^a   Vinckier, Christian ^a   Nguyen, Minh Tho ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI METALS; COMPUTER SIMULATION; ELECTRON TRANSPORT PROPERTIES; ELECTRONIC DENSITY OF STATES; GROUND STATE; HIGH ENERGY PHYSICS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; NITROGEN OXIDES; REACTION KINETICS;

ELECTRON TRANSFER; ELECTRONIC GROUND STATE; FIRST PRINCIPLE CALCULATIONS; HARMONIC VIBRATIONAL FREQUENCIES;

OXIDATION;

EID: 1442288223     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0307295     Document Type: Article

References (56)

1. Leont'ev, A. V.; Fomicheva, O. A.; Proskurnina, M. V.; Zefirov, N. S. Russ. Chem. Rev. 2001, 70, 91 and references therein.
2. Prather, M.; Ehhalt, D. H. In Climate change 2001: the Scientific Basis; Houghton J. T., et al., Eds., Cambridge University Press: New York, 2001.
3. Perry, R. A.; Miller, J. A. Int. J. Chem. Kinet. 1996, 28, 217.
4. Brüning, F.; Matejcik, S.; Illenberger, E.; Chu, Y.; Senn, G.; Muigg, D.; Denifl, G.; Märk, T. D. Chem. Phys. Lett. 1998, 292, 177.
5. (a) Wright, T. G.; Ellis, A. M.; Dyke, J. M. J. Chem. Phys. 1993, 98, 2891.
6. (b) Plane, J. M. C.; Husain, D. J. Chem. Soc., Faraday Trans. 2 1986, 82, 2047.
7. (c) Ager, J. W., III; Talcott, C. L.; Howard, C. J. J. Chem. Phys. 1986, 85, 5584.
8. (a) Plane, J. M. C. J. Phys. Chem. 1987, 91, 6552
9. (b) Plane, J. M. C. In Gas Phase Metal Reactions; Fontijn, A., Ed.; Elsevier: Amsterdam, 1992; p 39.
10. (a) Plane, J. M. C.; Rajasekhar, B. J. Phys. Chem. 1989, 93, 3135.
11. (b) Husain, D.; Marshall, P. Combust. Flame 1985, 60, 81.
12. Plane, J. M. C. Int. Rev. Phys. Chem. 1991, 10, 55.
13. (a) Pfeifer, J.; Gole, J. L. J. Chem. Phys. 1984, 80, 565.
14. (b) Woodward, J. R.; Hayden, J. S.; Gole, J. L. Chem. Phys. 1989, 134, 395.
15. (a) Langhoff, S. R.; Partridge H.; Bauschlicher, C. W., Jr. Chem. Phys. 1991, 153, 1.
16. (b) Serrano-Andrés, L.; de Merás, A. S.; Pou-Amérigo, R.; Nebot-Gil, I. Chem. Phys. 1992, 162, 321.
17. Brekenridge, W. H.; Fournier, P.-R.; Gaveau, M.-A.; Mestagh, J.-M.; Visticot, J.-P. Chem. Phys. Lett. 2002, 364, 225.
18. (a) Stirling, A. J. Phys. Chem. A 1998, 102, 6566.
19. (b) Delabie, A.; Vinckier, C.; Flock, M.; Pierloot, K. J. Phys. Chem. A 2001, 105, 5479.
20. (c) Stirling, A. J. Am. Chem. Soc. 2001, 124, 4058.
21. (d) Kryachko, E. S.; Tishchenko, O.; Nguyen, M. T. Int. J. Quantum Chem. 2002, 89, 329.
22. (a) Yarkony, D. R. J. Chem. Phys. 1983, 78, 6763.
23. (b) Kiran, B.; Vinckier, C.; Nguyen, M. T. Chem. Phys. Lett. 2001, 344, 213.
24. Tishchenko, O.; Kryachko, E. S.; Vinckier, C.; Nguyen, M. T. Chem. Phys. Lett. 2002, 363, 550.
25. (a) Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Chem. Phys. 1982, 71, 41.
26. (b) Roos, B. O.; Taylor, P.; Siegbahn, P. A. E. Chem. Phys. 1980, 48, 157.
27. (c) Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053.
28. (d) Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259.
29. (a) Hirao, K. Chem. Phys. Lett. 1992, 190, 374.
30. (b) Hirao, K. Chem. Phys. Lett. 1992, 196, 397.
31. (c) Hirao, K., Ibid. 1993, 201, 59.
32. (d) Hirao, K. Int. J. Quantum Chem. 1992, S26, 517.
33. (e) Nakano, H., J. Chem. Phys. 1993, 99, 7983.
34. Schmidt, M. W.; Gordon, M. S. Annu. Rev. Phys. Chem. 1998, 49, 233.
35. Werner, H.-J.; Follmeg, B.; Alexander, M. H. J. Chem. Phys. 1988, 89, 3139.
36. MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.1: Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Mandy, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
37. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
38. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
39. Hopper, D. G. J. Chem. Phys. 1984, 80, 4290.
40. (a) Polanyi, M. Atomic reactions; Wiliams and Norgate, Ltd.: London, 1932.
41. (b) Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1939, 35, 1753.
42. (c) Polanyi, M. Endeavor 1949, 8, 3.
43. (d) Herschbach, D. R. Adv. Chem. Phys. 1966, 10, 319.
44. (a) Vinckier, C.; Helaers, J.; Christiaens, P.; Remeysen, J. J. Phys. Chem. A 1999, 103, 11321.
45. (b) Jonah, C. D.; Zare, R. N.; Ottinger, C. J. Chem. Phys. 1972, 56, 263.
46. (a) Warneck, P. Chem. Phys. Lett. 1969, 3, 532.
47. (b) Wagner, O. E. Bull. Am. Phys. Soc. 1968, 13, 1395.
48. Cannon, R. D. Electron Transfer Reactions; Butterworth: London, 1980; p 29.
49. (a) Worsnop, D. R.; Zahniser, M. S.; Kolb, C. E. J. Phys. Chem. 1991, 95, 3960.
50. (b) Demore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E. JPL-Publication 97-4; 1997.
51. (c) Husain, D.; Marshall, P. Combust. Flame 1985, 60, 81.
52. Fontijn, A.; Futerko, P. M. In Gas Phase Metal Reactions; Fontijn, A., Ed.; Elsevier: Amsterdam, 1992; p 93 and references therein.
53. Donahue, N. M.; Clarke, J. S.; Anderson, J. G. J. Phys. Chem. A 1998, 102, 3923.
54. Kryachko, E. S.; Vinckier, C.; Nguyen, M. T. J. Chem. Phys. 2001, 114, 7911.
55. Suzuki, T.; Katayanagi, H.; Nanbu, S.; Aoyagi, M. J. Chem. Phys. 1998, 109, 5778.
56. Herzberg, G. Molecular Spectra and Molecular Structure, Vol II, Infrared and Raman Spectra of Polyatomic Molecules; Krieger Publishing Co.: Malabar, FL, 1991; p 277.