Electronic structure of scandium and titanium carbide cations, ScC+ and TiC+. Ground and low-lying states

Journal of Physical Chemistry A

Volumn 104, Issue 50, 2000, Pages 11777-11785

  Kerkines, Ioannis S K ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; DISSOCIATION; GROUND STATE; NUMERICAL METHODS; POSITIVE IONS; POTENTIAL ENERGY; SCANDIUM COMPOUNDS; SET THEORY; TITANIUM CARBIDE;

DISSOCIATION ENERGIES; LOW LYING STATES; MULTIREFERENCE METHODS; QUANTITATIVE BASIS SETS; SCANDIUM CARBIDE;

ELECTRONIC STRUCTURE;

EID: 0034500184     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002264d     Document Type: Article

References (25)

1. See for instance, Harrison, J. F. Chem. Rev. 2000, 100, 679, and references therein.
2. (a) Clemmer, D. E.; Elkind, J. L.; Aristov, N.; Armentrout, P. B. J. Chem. Phys. 1991, 95, 3387.
3. (b) Aristov, N.; Armentrout, P. B. J. Am. Chem. Soc. 1986, 108, 1806.
4. Hettich, R. L.; Freiser, B. S. J. Am. Chem. Soc. 1986, 108, 2537.
5. Harrison, J. F. J. Phys. Chem. 1986, 90, 3313.
6. Moore, C. E. Atomic Energy Levels; NSRDS-NBS Circular No. 35; U. S. GPO: Washington, DC, 1971.
7. Bauschlicher, C. W., Jr. near. Chim. Acta 1995, 92, 183.
8. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
9. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5203.
10. Knowles, P. J.; Werner, H.-J.; Reinsch, E. A. J. Chem. Phys. 1982, 76, 3144.
11. Wemer, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
12. Docken, K.; Hinze, J. J. Chem. Phys. 1972, 57, 4928.
13. Werner, H.-J.; Meyer, W. J. Chem. Phys. 1981, 74, 5794.
14. Kalemos, A.; Mavridis, A. J. Phys. Chem. A 1998, 102, 5982.
15. Boys, S. F.; Bernardi, F. AM. Phys. 1970, 19, 553.
16. MOLPRO is a package.of ab initio programs written by, H.-J. Wemer and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper.
17. Kalemos, A.; Mavridis, A. Adv. Quantum Chem. 1998, 32, 69.
18. Bunge, C. F.; Barrientos, J. A.; Bunge, A. V.; Cogordan, J. A. Phys. Rev. A 1992, 46, 3691.
19. (a) Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61.
20. (b) Blomberg, M. R. A.; Siegbahn, P. E. M. J. Chem. Phys. 1983, 78, 5682.
21. Kunze, K. L.; Harrison, J. F. J. Phys. Chem. 1989, 93, 2983.
22. Elkhattabi, S.; Daoudi, A.; Flament, J. P.; Benhier, G. Chem. Phys. 1999, 241, 257.
23. Tilson, J. L.; Harrison, J. F. J. Phys. Chem. 1991, 95, 5097.
24. Armentrout, P. B.; Kickel, B. L. Organometallic Ion Chemistry; Freiser, B., Ed.; Kluwer Academic Publishers: Dodrecht, 1996; pp 1-45.
25. Clemmer, D. E.; Sunderlin, L. S.; Armentrout, P. B. J. Phys. Chem. 1990, 94, 3008.