Electronic structure study of the reaction C2H4 + → C2H2+ + H2

International Journal of Quantum Chemistry

Volumn 106, Issue 13, 2006, Pages 2763-2771

  Costa, Fabio ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

B3LYP; CCSD(T) 6 311+(3df,2p) CCSD(T) 6 311G(d,p); Dissociation; Ethylene cation; MP2

Indexed keywords

DISSOCIATION; HYDROCARBONS; IONS; MOLECULAR DYNAMICS; OPTIMIZATION; PHOTOIONIZATION; REACTION KINETICS;

ACETYLENE CATION; ENERGETIC BARRIERS; MOLECULAR IONS; VIBRATIONAL FREQUENCIES;

ETHYLENE;

EID: 33749182936     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21093     Document Type: Conference Paper

References (32)

1. NIST Chemistry Webbook (http://webbook.nist.gov/chemistry), accessed September 2005.
2. Turner, D. W.; Baker, C.; Baker, A. D.; Brundle, C. R. Molecular Photoelectron Spectroscopy; Wiley-Interscience: New York, 1970.
3. Stockbauer, R.; Inghram, M. G. J Chem Phys 1975, 62, 4862.
4. Cvitaš, T.; Güsten, H.; Klasinc, L. J Chem Phys 1979, 70, 57.
5. Kimura, K.; Katsumata, S.; Achiba, Y; Yamazaki, T.; Iwata, S. Handbook of HeI Photoelectron Spectroscopy of Fundamental Organic Molecules; Japan Scientific Society: Tokyo, 1981.
6. Pollard, J. E.; Trevor, D. J.; Reutt, J. E.; Lee, Y. T.; Shirley, D. A. J Chem Phys 1984, 81, 5302.
7. Malow, M.; Güthe, F.; Weitzel, K.-M. Phys Chem Chem Phys 1999, 1, 1425.
8. Weitzel, K-M.; Jarvis, G. K.; Malow, M.; Baer, T.; Song, Y.; Ng, C. Y. Phys Rev Lett 2001, 86, 3526.
9. Sannen, C.; Rasee, V, G.; Galloy, C.; Fauville, G; Lorquet, J. C. J Chem Phys 1981, 74, 2402.
10. Desouter-lecomte, M.; Sannen, C.; Lorquet, J. C. J Chem Phys 1983, 79, 894.
11. Maluendes, S. A.; Mclean, A. D.; Herbst, E. Chem Phys Lett 1994, 217, 571.
12. Møller, C., Plesset, M. S. Phys Rev 1934, 46, 618.
13. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem Phys Lett 1988, 153, 503.
14. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 275.
15. Gauss, J.; Cremer, C. Chem Phys Lett 1988, 150, 280.
16. Salter, E. A.; Trucks, G. W.; R. J. Bartlett, J Chem Phys 1989, 90, 1752.
17. Oblinger, M.; Lorquet, A. J.; Lorquet, J. C. Int J Mass Spectrom Ion Processes 1997, 167/168, 149.
18. Krishnan, R; Pople, J. A. Int J Quantum Chem 1978, 14, 91.
19. Krishnan, R.; Frisch, M. J.; Pople, J. A. J Chem Phys 1980, 72, 4244.
20. Frenking, G. Int J Mass Spectrom Ion Processes 1989, 95, 109.
21. Rosmus, P.; Botschwina, P.; Maier, J. P. Chem Phys Lett 1981, 84, 71.
22. Frenking, G. Chem Phys Lett 1983, 100, 484.
23. Hamilton, T. P.; Schaefer, H. F., III. J Phys Chem 1989, 93, 7560.
24. Baker, J. Chem Phys Lett 1988, 159, 447.
25. 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.; Baboul, A. G.; 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.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Revision A.7; Gaussian: Pittsburgh, PA, 1998.
26. Becke, A. D. J Chem Phys 1993, 98, 5648.
27. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 37, 1988, 785.
28. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968.
29. Fukui, K. Acc Chem Res 1981, 14, 363.
30. Gonzalez, C.; Schlegel, H. B. J Chem Phys 1989, 90, 2154.
31. Gonzalez, C.; Schlegel, H. B. J Phys Chem 1990, 94, 5523.
32. Herzberg, G. Molecular spectra and molecular structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Van Nostrand: New York, 1966 (rev Krieger: Malabar, FL, 1991).