Activation of methane by Ti+: A cluster assisted mechanism for σ-bond activation, experiment, and theory

International Journal of Mass Spectrometry

Volumn 185, Issue , 1999, Pages 989-1001

  Van Koppen, Petra A M ^a   Perry, Jason K ^b   Kemper, Paul R ^a   Bushnell, John E ^a   Bowersab, Michael T ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b First Principles Research Inc   (United States)

Author keywords

cluster assisted sigma bond activation; Density functional theory; Methane activation; Titanium; Transition metal

Indexed keywords

EID: 84947228196     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1387-3806(98)14269-0     Document Type: Article

References (30)

1. P.B. Armentrout D.H. Russel, Gas Phase Inorganic Chemistry 1989 Plenum New York
2. C.W. Bauschlicher, H. Partridge, J.A. Sheehy, S.R. Langhoff, and M.J. Rosi Chem. Phys. 96 1992 6969
3. M. Hendrickx, M. Ceulemans, K. Gong, L. Vanquickenborne, J. Phys. Chem. A 101 (1997) 2465. In this study, CASSCF calculations were used to obtain structures and CASPTZ calculations on the CASSCF structures were done to incorporate the dynamical correlation effects in the energy calculations.
4. R. Tonkyn, M. Ronan, and J.C. Weisshaar J. Phys. Chem. 92 1988 92
5. P.R. Kemper, J.E. Bushnell, P.A.M. van Koppen, and M.T. Bowers J. Phys. Chem. 97 1993 1810
6. C.L. Haynes, P.B. Armentrout, J.K. Perry, and W.A. Goddard III J. Phys. Chem. 99 1995 6340
7. R.H. Schultz, and P.B. Armentrout J. Phys. Chem. 97 1993 596
8. + to the data was not resolved.
9. P.A.M. van Koppen, P.R. Kemper, J.E. Bushnell, and M.T. Bowers J. Am. Chem. Soc. 117 1995 2098
10. K.K. Irikura, and J.L. Beauchamp J. Phys. Chem. 95 1991 8344
11. R. Wesendrup, D. Schroder, and H. Schwarz Angew. Chem. Int. Engl. 33 1994 1174
12. J.E. Bushnell, P.R. Kemper, P. Matre, and M.T. Bowers J. Am. Chem. Soc. 116 1994 9710
13. A.K. Rappe, and T.H. Upton J. Chem. Phys. 85 1986 4400
14. L.S. Sunderlin, and P.B. Armentrout J. Phys. Chem. 92 1988 1209
15. L.S. Sunderlin, and P.B. Armentrout Int. J. Mass Spectrom. Ion Processes 94 1989 149
16. P.R. Kemper, and M.T. Bowers J. Am. Soc. Mass Spectrom. 1 1990 197
17. P.R. Kemper, and M.T. Bowers J. Phys. Chem. 95 1991 5134
18. P.R. Kemper, J.E. Bushnell, P.A.M. van Koppen, and M.T. Bowers J. Phys. Chem. 97 1993 1810
19. A.D. Becke, Phys. Rev. A 38 (1988) 3098
20. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785
21. implemented as described in B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
22. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
23. W.J. Hehre, and J.A. Pople J. Chem. Phys. 56 1972 4233
24. R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650
25. M.J. Frisch, J.A. Pople, and J.S. Binkley, ibid. 80 (1984) 3265.
26. JAGUAR 3.5, Schrödinger, Inc., Portland, OR, 1998.
27. J.K. Perry, G. Ohanessian, and W.A. Goddard III J. Phys. Chem. 97 1993 5238
28. P.R. Kemper, P. Weis, P. Matre, and M.T. Bowers J. Am. Chem. Soc. 120 1998 13494
29. P.R. Kemper, P. Weis, and M.T. Bowers Chem. Phys. Lett. 293 1998 503
30. P.A.M. van Koppen, P. Weis, J.K. Perry, P.R. Kemper, unpublished.