Theoretical study of the dehydrogenation reaction of water by Sc+

Journal of Molecular Structure: THEOCHEM

Volumn 417, Issue 1-2, 1997, Pages 157-162

  Ye, Song ^a  

^a YUNNAN UNIVERSITY   (China)

Author keywords

Ab initio calculation; Dehydrogenation reaction; Potential energy surface; Reaction mechanism; Reaction path

Indexed keywords

EID: 0011695771     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00055-9     Document Type: Article

References (21)

1. P.B. Armentrout, Annu. Rev. Phys. Chem. 41 (1990) 313.
2. J.A. Martinbo Simöes, J.L. Beauchamp, Chem. Rev. 90 (1990) 629.
3. J. Allison, Prog. Inorg. Chem. 86 (1986) 627.
4. P.B. Armentrout, Science 251 (1991) 175.
5. N. Aristov, P.B. Armentrout, J. Am. Chem. Soc. 106 (1984) 4065.
6. N. Kang, J.L. Beauchamp, J. Am. Chem. Soc. 108 (1986) 7502.
7. T.F. Magnera. D.E. David, J. Michl, J. Am. Chem. Soc. 111 (1989) 4100.
8. J.L. Tilson, J.F. Harrison. J. Phys. Chem. 95 (1991) 5097.
9. D.E. Clemmer, L.S. Sunderlin, P.B. Armentrout, J. Phys. Chem. 94 (1990) 208.
10. K.K. Irikura, J.L. Beauchamp, J. Am. Chem. Soc. 111 (1989) 75.
11. D.E. Clemmer, L.S. Sunderlin, P.B. Armentrout, J. Phys. Chem. 94 (1990) 3008.
12. R.H. Schults, J.L. Elkind, P.B. Armentrout, J. Am. Chem. Soc. 110 (1988) 411.
13. J.L. Elkind, P.B. Armentrout, J. Chem. Phys. 84 (1986) 4862.
14. R.B. Freas, D.P. Ridge, J. Am. Chem. Soc. 102 (1980) 7131. W.D. Recents et al. J. Phys. Chem. 89 (1985) 5666.
15. R.B. Freas, D.P. Ridge, J. Am. Chem. Soc. 102 (1980) 7131. W.D. Recents et al. J. Phys. Chem. 89 (1985) 5666.
16. R. Georgiadis, P.B. Armentrout. J. Phys. Chem. 92 (1988) 7067.
17. P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 299.
18. P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209.
19. J.A. Pople, R. Krishman, Int. J. Quantum Chem. 14 (1978) 91.
20. R. Krishman, N.J. Frisch, J.A. Pople, J. Chem. Phys. 72 (1980) 4244.
21. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 92, Gaussian, Inc., Pittsburgh, PA, 1992.