O(3P) + C2H4 potential energy surface: Study at the multireference level

Journal of Physical Chemistry A

Volumn 113, Issue 45, 2009, Pages 12663-12674

  West, Aaron C ^a   Kretchmer, Joshua S ^b   Seltner, Bernhard ^c   Park, Kyoyeon ^d   Hase, William L ^d   Lischka, Hans ^c,e   Windus, Theresa L ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c UNIVERSITY OF VIENNA   (Austria)

^d TEXAS TECH UNIVERSITY   (United States)

^e INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR PHYSICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

COMPUTATIONAL FEASIBILITY; DYNAMICAL CORRELATIONS; HYDROCARBON COMBUSTION; INTRINSIC REACTION; MULTICONFIGURATION SELF-CONSISTENT FIELDS; MULTIREFERENCE METHODS; STATIONARY POINTS; TRIPLET POTENTIAL;

POTENTIAL ENERGY;

EID: 70449348186     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905070z     Document Type: Article

References (38)

1. Gardiner, W. C., Jr., Ed.; Combustion Chemistry; Springer-Verlag: New York, 1984.
2. Casavecchia, P.; Capozza, G.; Segoloni, E.; Leonori, F.; Balucani, N.; Volpi Gian, G. J. Phys. Chem. A 2005, 109, 3527.
3. Su, H.; Zhao, S.; Liu, K.; Xiang, T. J. Phys. Chem. A 2007, 111, 9600.
4. Lee, S.-H.; Huang, W.-J.; Chen, W.-K. Chem. Phys. Lett. 2007, 446, 276.
5. Nguyen, T. L.; Vereecken, L.; Hou, X. J.; Nguyen, M. T.; Peeters, J. J. Phys. Chem. A 2005, 109, 7489.
6. Yamaguchi, K.; Yabushita, S.; Fueno, T.; Kato, S.; Morokuma, K. Chem. Phys. Lett 1980, 70, 27.
7. Dupuis, M.; Wendoloski, J. J.; Takada, T.; Lester, W. A., Jr. J. Chem. Phys. 1982, 76, 481.
8. Fueno, T.; Takahara, Y.; Yamaguchi, K. Chem. Phys. Lett. 1990, 167, 291.
9. Jursic, B. S. THEOCHEM 1999, 492, 85.
10. Smith, B. J.; Nguyen Minh, T.; Bouma, W. J.; Radom, L. J. Am. Chem. Soc. 1991, 113, 6452.
11. Hu, W.; Lendvay, G.; Maiti, B.; Schatz, G. C. J. Phys. Chem. A 2008, 112, 2093.
12. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
13. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822.
14. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414.
15. Werner, H. J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
16. Knowles, P. J.; Werner, H. J. Chem. Phys. Lett. 1988, 145, 514.
17. Gordon, M. S.; Schmidt, M. W. Theory Appl. Comput. Chem.: First Forty Years 2005, 1167.
18. Roos, B. Adv. Chem. Phys. 1987, 69, 399.
19. Ruedenberg, K.; Sundberg, K. R. Quantum Sci. 1976, 505.
20. Schmidt, M. W.; Gordon, M. S. Annu. Rev. Phys. Chem. 1998, 49, 233.
21. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
22. Ivanic, J.; Ruedenberg, K. Theor. Chem. Acc. 2001, 106, 339.
23. Lengsfield, B. H., III. J. Chem. Phys. 1980, 73, 382.
24. Dupuis, M.; Mougenot, P.; Watts, J. D. In Modem Techniques in Theoretical Chemistry; Clementi, E., Ed.; ESCOM: Leiden, 1989.
25. Yarkony, D. R. Chem. Phys. Lett. 1981, 77, 634.
26. Bauschlicher, C. W., Jr. J. Chem. Phys. 1980, 72, 880.
27. Boys, S. F. Quantum Theory At, Mol, Solid State. 1966, 253.
28. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
29. Hirao, K. Chem. Phys. Lett. 1992, 190, 374.
30. Nakano, H. J. Chem. Phys. 1993, 99, 7983.
31. Szalay, P. G.; Bartlett, R. J. Chem. Phys. Lett. 1993, 214, 481.
32. Lischka, H.; Shepard, R.; Pitzer, R. M.; Shavitt, I.; Dallos, M.; Muller, T.; Szalay, P. G.; Seth, M.; Kedziora, G. S.; Yabushita, S.; Zhang, Z. Phys. Chem. Chem. Phys. 2001, 3, 664.
33. Lischka, H.; Shepard, R.; Shavitt, I.; Pitzer, R. M.; Dallos, M.; Mueller, T.; Szalay, P. G.; Brown, F. B.; Ahlrichs, R.; Boehm, H. J.; Chang, A.; Comeau, D. C.; Gdanitz, R.; Dachsel, H.; Ehrhardt, C.; Ernzerhof, M.; Hoechtl, P.; Irle, S.; Kedziora, G.; Kovar, T.; Parasuk, V.; Pepper, M. J. M.; Scharf, P.; Schiffer, H.; Schindler, M.; Schueler, M.; Seth, M.; Stahlberg, E. A.; Zhao, J.-G.; Yabushita, S.; Zhang, Z.; Barbatti, M.; Matsika, S.; Schuurmann, M.; Yarkony, D. R.; Brozell, S. R.; Beck, E. V.; Blaudeau, J.-P. 2006, www.univie.ac.at/columbus.
34. Shepard, R.; Shavitt, I.; Pitzer, R. M.; Comeau, D. C.; Pepper, M.; Lischka, H.; Szalay, P. G.; Ahlrichs, R.; Brown, F. B.; Zhao, J. G. Int. J. Quantum Chem., Quantum Chem. Symp. 1988, 22, 149.
35. Shepard, R.; Lischka, H.; Szalay, P. G.; Kovar, T.; Ernzerhof, M. J. Chem. Phys. 1992, 96, 2085.
36. Fonderie, V.; Maes, D.; Peeters, J. The kinetic coefficient of the ethylene + atomic oxygen reaction over extended pressure and temperature ranges. Department of Chemistry, Katholieke Universiteit Leuven: Louvain, Belgium, 1984.
37. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; Murrells, T.; Pilling, M. J.; et al. J. Phys. Chem. Ref. Data 1994, 23, 847.
38. Granucci, G.; Toniolo, A. Chem. Phys. Lett. 2000, 325, 79.