Singlet and triplet reaction paths for gas-phase Zr + C2H4 by density functional theory

Journal of Physical Chemistry A

Volumn 105, Issue 20, 2001, Pages 4851-4864

  Porembski, Meredith ^a   Weisshaar, James C ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

TRIPLET REACTION PATHS;

KINETIC ENERGY; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

ZIRCONIUM;

EID: 0035942910     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010219f     Document Type: Article

References (36)

1. Yi, S. S.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 395.
2. Blomberg, M. R. A.; Siegbahn, P. E. M.; Yi, S. S.; Noll, R. J.; Weisshaar, J. C. J. Phys. Chem. A 1999, 103, 7254.
3. Reichert, E. L.; Yi, S. S.; Weisshaar, J. C. Int. J. Mass Spectrom. 2000, 196, 55.
4. Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A 2000, 104, 1524.
5. Yi, S. S.; Reichert, E. L.; Holthausen, M. C.; Koch, W.; Weisshaar, J. C. Chem.-Eur. J. 2000, 6, 2232.
6. Holthausen, M. C.; Koch, W. Helv. Chim. Acta 1996, 79, 1939.
7. Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. J. Phys. Chem. 1996, 100, 6236.
8. Holthausen, M. C.; Koch, W. J. Am. Chem. Soc. 1996, 118, 9932.
9. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
10. Koch, W.; Hertwig, R. H. Density functional theory applications to transition metal problems. In Encyclopedia of Computational Chemistry, Schleyer, P., Ed.; John Wiley: New York, 1998; Vol. 1, p 689.
11. Niu, S.; Hall, M. B. Chem. Rev. 2000, 100, 353.
12. Carroll, J. J.; Haug, K. L.; Weisshaar, J. C. J. Am. Chem. Soc. 1993, 115, 6962.
13. Carroll, J. J.; Haug, K. L.; Weisshaar, J. C.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1995, 99, 13955.
14. Wen, Y.; Porembski, M.; Ferrett, T. A.; Weisshaar, J. C. J. Phys. Chem. A 1998, 102, 8362.
15. Willis, P. A.; Stauffer, H. U.; Hinrichs, R. Z.; Davis, H. F. J. Phys. Chem. A 1999, 103, 3706.
16. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1992, 96, 9794.
17. Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. J. Am. Chem. Soc. 1993, 115, 1952.
18. Siegbahn, P. E. M. Theor. Chim. Acta 1994, 87, 277.
19. Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242.
20. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
21. Andrae, D.; Haussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
23. Koch, W.; Holthausen, M. C. A chemist's guide to density functional theory; Wiley-VCH: New York, 2000.
24. Ziegler, T. Chem. Rev. 1991, 91, 651.
25. Gill, P. M. W. Density functional theory (DFT), Hartree-Fock (HF), and the self-consistent field. In Encyclopedia of Computational Chemistry; Schleyer, P., Ed.; John Wiley: New York, 1998; Vol. 1, p 678.
26. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
27. Moore, C. E. NBS Circ. No. 467; U.S. Department of Commerce: Washington, DC, 1949; Vol. I-III.
28. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 5.0, 5.0 ed.; Theoretical Chemistry Institute: University of Wisconsin, Madison, 1998.
29. Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1985, 82, 2418.
30. Carroll, J. J.; Weisshaar, J. C.; Siegbahn, P. E. M.; Wittborn, C. A. M.; Blomberg, M. R. A. J. Phys. Chem. 1995, 99, 14388.
31. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific Publications: Oxford, U.K., 1990.
32. Baer, T.; Hase, W. L. Unimolecular reaction dynamics; Oxford University Press: New York, 1996.
33. Avouris, P.; Gelbart, W. M.; El-Sayed, M. A. Chem. Rev. 1977, 77, 793.
34. Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A, submitted.
35. Hanratty, M. A.; Beauchamp, J. L.; Illies, A. J.; van Koppen, P. A. M.; Bowers, M. T. J. Am. Chem. Soc. 1988, 110, 1.
36. Porembski, M.; Weisshaar, J. C. J. Phys. Chem. A, work in progress.