Theoretical investigation of titanium carbide, TiC: X3Σ+, a1Σ+, A3Δ, and b1Δ states

Journal of Physical Chemistry A

Volumn 106, Issue 15, 2002, Pages 3905-3908

  Kalemos, Apostolos ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MULTIREFERENCE METHOD; ATOMIC ENERGY SEPARATION; EXCITED STATE; POTENTIAL ENERGY CURVE;

ATOMS; BINDING ENERGY; CALCULATIONS; CHEMICAL BONDS; GROUND STATE; MOLECULAR STRUCTURE; MONTE CARLO METHODS; QUANTUM THEORY;

TITANIUM CARBIDE;

EID: 0037129455     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0141225     Document Type: Article

References (13)

1. Harrison, J. F. Chem. Rev. 2000, 100, 679 and references therein.
2. Kalemos, A.; Mavridis, A.; Harrison, J. F. J. Phys. Chem. A 2001, 105, 755.
3. Tzeli, D.; Mavridis, A. J. Chem. Phys. In press.
4. Kerkines, I. S. K.; Mavridis, A. J. Phys. Chem. A 2000, 104, 11777.
5. Kerkines, I. S. K.; Mavridis, A. Manuscript in preparation.
6. Bauschlicher, C. W., Jr.; Siegbahn, P. E. M. Chem. Phys. Lett. 1984, 104, 331.
7. Hack, M. D.; Maclagan, R. G. A. R.; Scuseria, G. E.; Gordon, M. S. J. Chem. Phys. 1996, 104, 6628.
8. Sokolova, S.; Lüchow, A. Chem. Phys. Lett. 2000, 320, 421.
9. Kohl, F. J.; Stearns, C. A. High Temp. Sci. 1974, 6, 284.
10. Bauschlicher, C. W., Jr. Theor. Chim. Acta 1995, 92, 83.
11. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
12. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P.Palmieri, R. Pitzer, G. Rauhut, M. Schudie;tz, H. Stoll, A. J. Stone, R. Tarroni, and T. Thorsteinsson.
13. Moore, C. E. Atomic Energy Levels. NSRDS-NBS Circular No. 35; U. S. Government Printing Office: Washington, DC, 1971.