Potential energy curve of the ground state of the titanium dimer

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 351-357

  Suzuki, Yoshi ichi ^a   Noro, Takeshi ^a   Sasaki, Fukashi ^a   Tatewaki, Hiroshi ^b  

^a HOKKAIDO UNIVERSITY   (Japan)

^b NAGOYA CITY UNIVERSITY   (Japan)

Author keywords

Dissociation energy; Global potential energy curve; Metal dimer; State averaged CASSCF MRCI

Indexed keywords

DIMER; TITANIUM;

ARTICLE; CHEMICAL BINDING; ELECTRON TRANSPORT; ENERGY TRANSFER; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

EID: 0033515420     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00449-7     Document Type: Article

References (12)

1. C.W. Bauschlicher Jr., H. Partridge, S.R. Langhoff, M. Rosi, J. Chem. Phys. 95 (1991) 1057.
2. M. Doverstål, B. Lindgren, U. Sassenberg, C.A. Arrington, M.D. Morse, J. Chem. Phys. 97 (1992) 7087.
3. B.H. Lengsfield III, J. Chem. Phys. 73 (1980) 382.
4. B. Liu, M. Yoshimine, J. Chem. Phys. 74 (1981) 612.
5. E. Clementi, C. Roetti, Atomic Data and Nuclear Data Table, Academic Press, New York, 1974.
6. N. Miura, T. Noro, F. Sasaki, Y. Osanai, Theor. Chem. Acc. (in press).
7. S.R. Langhoff, E.R. Davidson, Int. J. Quantum Chem. 8 (1974) 61.
8. S. Bashkin, J.O. Stoner Jr., Atomic Energy Levels and Grotrian Diagrams, North-Holland, Amsterdam, 1978.
9. S.F. Boys, F. Bernardi, Mol. Phys. 19 (1970) 553.
10. Y. Suzuki, S. Asai, K. Kobayashi, T. Noro, F. Sasaki, H. Tatewaki, Chem. Phys. Lett. 268 (1997) 213.
11. K. Balasubramanian, C. Ravimohan, J. Chem. Phys. 92 (1990) 3659.
12. C. Cossé, M. Fouassier, T. Mejean, M. Tranquille, D.P. DiLella, M. Moskovits, J. Chem. Phys. 73 (1980) 6076.