DFT study of the electronic structure and Jahn-Teller effect of tetrabromomethane cation

International Journal of Quantum Chemistry

Volumn 91, Issue 3 SPEC, 2003, Pages 414-417

  Miguel, Beatriz ^a   García De La Vega, José Manuel ^b  

^a TECHNICAL UNIVERSITY OF CARTAGENA   (Spain)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

CBr4 fragmentation; Ionization of tetrabromomethane; Jahn Teller effect

Indexed keywords

ELECTRON TRANSPORT PROPERTIES; IONIZATION OF SOLIDS; MASS SPECTROMETRY; METHANE; MOLECULAR STRUCTURE; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

HALOGENOCARBONS; JAHN-TELLER EFFECT; TETRABROMOMETHANE; VERTICAL IONIZATION;

ELECTRONIC STRUCTURE;

EID: 0037454914     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10410     Document Type: Article

References (17)

1. Walter, S.; Lifshitz, C.; Chupka, W. A.; Berkowitz, J. J Chem Phys 1969, 51, 3531.
2. Kaufman, J. J.; Kerman, E.; Koski, W. S. Int J Quantum Chem 1971, 4, 391.
3. Deutsch, H.; Leitner, K.; Mark, T. D. Int J Mass Spectrom Ion Proc 1985, 67, 191.
4. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Keith, J. R. C. T.; Petersson , G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L. ; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
5. Harihanan, P. C.; Pople, J. A. Theor Chim Acta 1973, 28, 213.
6. Becke, A. D. Phys Rev A 1988, 38, 3098.
7. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
8. García de la Vega, J. M.; San Fabián, E. Chem Phys 1991, 151, 335.
9. García de la Vega, J. M.; San Fabián, E. New J Chem 1992, 16, 1131.
10. García de la Vega, J. M.; San Fabián, E. Int J Quantum Chem 1994, 52, 947.
11. García de la Vega, J. M.; Mena, E.; Miguel, B.; San Fabián, E. J Phys Chem 1995, 99, 12135.
12. García de la Vega, J. M.; Miguel, B.; San Fabián, E. Int J Quantum Chem 1997, 62, 533.
13. Schlegel, H. B. J Comput Chem 1967, 3, 214.
14. Fletcher, R.; Powell, M. J. D. Comput J 1963, 6, 163.
15. Werner, A. S.; Tsai, B. P.; Baer, T. J Chem Phys 1974, 60, 3650.
16. Kime, Y. J.; Driscoll, D. C.; Dowben, P. A. J Chem Soc Faraday Trans 2 1987, 83, 403.
17. King, K. D.; Golden, D. M.; Benson, S. W. J Phys Chem 1971, 75, 937.