Ab-initio and DFT Study of the Molecular Mechanisms of SO3 and SOCl2 Reactions with Water in the Gas Phase

Journal of Physical Chemistry A

Volumn 108, Issue 16, 2004, Pages 3642-3649

  Ignatov, Stanislav K ^a,b   Sennikov, Petr G ^a,c   Razuvaev, Alexey G ^b   Schrems, Otto ^a  

^a ALFRED WEGENER INSTITUTE FOR POLAR AND MARINE RESEARCH   (Germany)

^b LOBACHEVSKY STATE UNIVERSITY OF NIZHNY NOVGOROD   (Russian Federation)

^c INSTITUTE OF CHEMISTRY OF HIGH PURITY SUBSTANCES   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ACID RAIN; ACTIVATION ENERGY; CHEMICAL BONDS; DERIVATIVES; HYDRATION; HYDROLYSIS; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS;

DISSOCIATIVE ADDITION; GAS PHASES; MOLECULAR PATHWAYS; QUANTUM CHEMICAL METHODS;

SULFUR COMPOUNDS;

EID: 2342586073     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp038041f     Document Type: Article

References (30)

1. Seeley, J. V.; Jayne, J. T.; Molina, M. J. Int. J. Chem. Kinet. 1993, 25, 571; Seeley, J. V.; Jayne, J. T.; Molina, M. J. J. Phys. Chem. 1996, 100, 4019.
2. Seeley, J. V.; Jayne, J. T.; Molina, M. J. Int. J. Chem. Kinet. 1993, 25, 571; Seeley, J. V.; Jayne, J. T.; Molina, M. J. J. Phys. Chem. 1996, 100, 4019.
3. Kolb, C. E.; Jayne, J. T.; Worsnop, D. R.; Molina, M.; Meads, R. F.; Viggiano, A. A. J. Am. Chem. Soc. 1994, 116, 10314.
4. Lovejoy, E. R.; Hanson, D. R. J. Phys. Chem. 1996, 100, 4459.
5. Jayne, J. T.; Pöschl, U.; Chen, Y.; Dai, D.; Molina, L. T.; Worsnop, D. R.; Kolb, C. E.; Molina, J. T. J. Phys. Chem. A 1997, 101, 10000.
6. Castleman, A. W.; Davis, R. E.; Munkelwitz, H. R.; Tang, I. N.; Wood, W. P. Int. J. Chem. Kinet. Symp. 1975, 1, 629.
7. Wang, X.; Jin, Y. G.; Suto, M.; Lee, L. C. J. Chem. Phys. 1988, 89, 4853.
8. Reiner, T. H.; Arnold, F. Geophys. Res. Lett. 1993, 20, 2659.
9. Reiner, T. H.; Arnold, F. J. Chem Phys. 1994, 101, 7399.
10. Johnson, T. J.; Disselkamp, R. S.; Su, Y.-F.; Fellows, R. J.; Alexander, M. L.; Driver, C. J. J. Phys. Chem. A 2003, 107, 6183.
11. Chen, T. S.; Moore-Plummer, P. L. J. Phys. Chem. 1985, 89, 3689.
12. Hofmann, M.; Schleyer, P. J. Am. Chem. Soc. 1994, 116, 4947.
13. Morokuma, K.; Muguruma, C. J. Am. Chem. Soc. 1994, 116, 10316.
14. Vincent, M. A.; Palmer, I. J.; Hillier, I. H.; Akhmatskaya, E. J. Am. Chem. Soc. 1998, 120, 3431.
15. Kudo, T.; Gordon, M. S. J. Am. Chem. Soc. 1998, 120, 11432.
16. Kudo, T.; Gordon, M. S. J. Phys. Chem. A 2000, 104, 4058.
17. Ignatyev, I. S.; Partal, F.; López González, J. J. Chem. Phys. Lett. 2003, 368, 616.
18. Okumoto, S.; Fujita, N.; Yamabe, S. J. Phys. Chem. A 1998, 102, 3991.
19. Lewis, M.; Glaser, R. J. Phys. Chem. A 2003, 107, 6814.
20. Ignatov, S. K.; Sennikov, P. G.; Razuvaev, A. G.; Chuprov, L. A.; Schrems, O.; Ault, B. S. J. Phys. Chem. A 2003, 107, 8705.
21. Sagitova, V. G.; Chernyak, V. I. Zhum. Obsh. Khimii 1983, 53 (2), 397.
22. Kochubei, V. F. Kinetika i Kataliz 1997, 38 (2), 234.
23. Frisch, M. J.; Trucks, 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.; 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, revision A.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
24. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703.
25. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703.
26. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428. Pitzer, K. S. J. Chem. Phys. 1946, 14, 239.
27. Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428. Pitzer, K. S. J. Chem. Phys. 1946, 14, 239.
28. Ignatov, S. K.; Razuvaev, A. G.; Sennikov, P. G.; Nabviev, S. S. Proc. of VIII Joint Int. Symp. "Atmospheric and ocean optics. Atmospheric physics." June 25-29, 2001, Irkutsk. 93.
29. Liu, J.; Li, Z.; Dai, Z.; Xuang, X.; Sun, C. J. Phys. Chem. A 2003, 107, 6231.
30. Ignatov, S. K.; Sennikov, P. G.; Razuvaev, A. G.; Chuprov L. A. Russ. Chem. Bull. 2003, 4, 837.