First principles investigation of the electronic structure of the iron carbide cation, FeC+

Journal of Physical Chemistry A

Volumn 109, Issue 41, 2005, Pages 9249-9258

  Tzeli, Demeter ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ELECTRONIC STRUCTURE; GROUND STATE; POSITIVE IONS; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS;

BONDING MECHANISMS; DISSOCIATION ENERGIES; IRON CARBIDE; MULTIREFERENCE METHODS;

IRON COMPOUNDS;

EID: 27544502111     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040765j     Document Type: Article

References (27)

1. (a) Kerkines, I. S. K.; Mavridis, A. J. Phys. Chem. A 2000, 104, 11777.
2. (b) Kalemos, A.; Mavridis, A.; Harrison, J. F. J. Phys. Chem. A 2001, 105, 755.
3. (c) Kalemos, A.; Mavridis, A. J. Phys. Chem. A 2002, 106, 3905.
4. (d) Kerkines, I. S. K.; Mavridis, A. Collect. Czech. Chem. Commun. 2003, 68, 387.
5. (e) Kerkines, I. S. K.; Mavridis, A. Mol. Phys. 2004, 102, 2451.
6. Tzeli, D.; Mavridis, A. J. Chem. Phys. 2002, 116, 4901.
7. Tzeli, D.; Mavridis, A. J. Chem. Phys. 2003, 118, 4984.
8. Tzeli, D.; Mavridis, A. J. Chem. Phys. 2005, 122, 056101.
9. See, for instance: Harrison, J. F. Chem. Rev. 2000, 100, 679, and references therein.
10. Hettich, R. L.; Freiser, B. S. J. Am. Chem. Soc. 1986, 108, 2537.
11. Angeli, C.; Berthier, G.; Rolande, C.; Sablier, M.; Alcaraz, C.; Dutuit, O. J. Phys. Chem. A 1997, 101, 7907.
12. Hsieh, S.; Eland, J. H. D. Int. J. Mass Spectrom. Ion Processes 1997, 167/168, 415.
13. Gutsev, G. L.; Bauschlicher, C. W., Jr. Chem. Phys. 2003, 291, 27.
14. Moore, C. E. Atomic Energy Levels; NSRDS-NBS Circular No. 35; Washington, DC, 1971.
15. Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 183.
16. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
17. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
18. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
19. Werner, H.-J.; Reinsch, E. A. J. Chem. Phys. 1982, 76, 3144.
20. Werner, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
21. Docken, K.; Hinze, J. J. Chem. Phys. 1972, 57, 4928. Werner, H.-J.;
22. Meyer, W. J. Chem. Phys. 1981, 74, 5794.
23. Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61.
24. Blomberg, M. R. A.; Sieghbahm, P. E. M. J. Chem. Phys. 1983, 78, 5682.
25. Werner, H.-J.; Knowles, P. J. MOLPRO 2000. MOLPRO 2000 is a package of ab initio programs with contributions by Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNikolas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schuetz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; and Thorsteinsson, T. 2000, Birmingham, UK.
26. Brugh, D. J.; Morse, M. D. J. Chem. Phys. 1997, 107, 9772.
27. -) where both bases have been used. Therefore, for reasons of better comparison, results from ref 2 have been "empirically" corrected when needed on the basis of differences between the two basis sets of the three states above.