Theoretical study of the reaction of Ti+ with ethane

Journal of Chemical Physics

Volumn 112, Issue 23, 2000, Pages 10247-10258

  Moc, Jerzy ^a   Fedorov, Dmitri G ^b   Gordon, Mark S ^b  

^a UNIVERSITY OF WROC AW   (Poland)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPLEXATION; ETHANE; GROUND STATE; IONS; MOLECULAR DYNAMICS; OPTIMIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REDOX REACTIONS; TITANIUM;

BECKE-THREE LEE-YANG PARR FUNCTIONAL THEORY; COUPLED CLUSTER METHODS; ELIMINATION REACTIONS; INTRINSIC REACTION COORDINATE; MULTIREFERENCE SECOND-ORDER PERTURBATION THEORY; MULTIREFERENCE WAVE FUNCTIONS;

REACTION KINETICS;

EID: 0033719855     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481666     Document Type: Article

References (64)

1. (a) P. A. M. van Koppen, P. R. Kemper, and M. T. Bowers, in Organometallic Ion Chemistry, edited by B. S. Freiser (Kluwer, Dordrecht. The Netherlands, 1996), p. 157;
2. (b) P. B. Armentrout, in Gas-Phase Inorganic Chemistry, edited by D. H. Russell (Plenum, New York, 1989), p 1;
3. (c) in Selective Hydrocarhon Activation: Principles and Progress, edited by J. A. Davies, P. L. Watson, J. Liebman and A. Greenberg (VCH, New York, 1990), p. 467;
4. (d) J. C. Weisshaar, in Advances in Chemical Physics, edited by C. Ng (Wiley Interscience, New York, 1992), Vol. 82, pp. 213-261.
5. G. D. Byrd, R. C. Burnier, and B. S. Freiser, J. Am. Chem. Soc. 104, 3565 (1982).
6. (a) R. Tonkyn and J. C. Weisshaar, J. Phys. Chem. 90, 2305 (1986);
7. (b) 92, 92 (1988).
8. M. A. Tolbert and J. L. Beauchamp, J. Am. Chem. Soc. 108, 7509 (1986).
9. L. S. Sunderlin and P. B. Armentrout, Int. J. Mass Spectrom. Ion Processes 94, 149 (1989).
10. R. S. MacTaylor, W. D. Vann, and A. W. Castleman, Jr., J. Phys. Chem. 100, 5329 (1996).
11. R. G. Parr and W. Yang. Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
12. Density Functional Methods in Chemistry, edited by J. K. Labanowski and J. W. Andzelm (Springer, Berlin, 1991).
13. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
14. (a) A. D. Becke, J. Chem. Phys. 98, 1372 (1993);
15. (b) 98, 5648 (1993).
16. P. J. Stevens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
17. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
18. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
19. (a) K. Fukui, Acc. Chem. Res. 14, 363 (1981);
20. (b) K. Ishida, K. Morokuma, and A. Komornicki, J. Chem. Phys. 66, 2153 (1977);
21. (c) M. W. Schmidt, M. S. Gordon, and M. Dupuis, J. Am. Chem. Soc. 107, 2585 (1985);
22. (d) B. C. Garrett, M. J. Redmon, R. Steckler, D. G. Truhlar, K. K. Baldridge, D. Bartol, M. W. Schmidt, and M. S. Gordon, J. Chem. Phys. 92, 1476 (1988);
23. (e) K. K. Baldridge, M. S. Gordon, R. Steckler, and D. G. Truhlar, ibid. 93, 5107 (1989).
24. (a) C. Gonzalez and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989);
25. (b) C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990).
26. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
27. A. K. Rappé, T. A. Smedley, and W. A. Goddard III, J. Phys. Chem. 85, 2607 (1981).
28. The standard modifications implemented in the GAMESS code (Ref. 26) the resulting basis set is stored as TZV.
29. (a) T. H. Dunning, J. Chem. Phys. 55, 716 (1971);
30. (b) S. Huzinaga, ibid. 42, 1293 (1965).
31. (a) M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Gaussian, Inc., Pittsburgh, PA, 1995;
32. (b) 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, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. DeFrees, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN 92 DFT, Gaussian, Inc., Pittsburgh, PA, 1993. "INT=FineGrid" option was used throughout.
33. (a) J. Cizek, Adv. Chem. Phys. 14, 35 (1969);
34. (b) G. D. Purvis, R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982);
35. (c) G. E. Scuseria, C. L. Janssen, H. F. Schaefer, III, ibid. 89, 7382 (1988);
36. (d) K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989);
37. (e) G. E. Scuseria and H. F. Schaefer III, J. Chem. Phys. 90, 3700 (1989);
38. (f) J. D. Watts, J. Gauss, and R. J. Bartlett, ibid. 98, 8718 (1993);
39. (g) J. A. Pople, M. Head-Gordon, and K. Raghavachari, ibid. 87, 5968 (1987).
40. (a) K. Raghavachari and G. W. Trucks, J. Chem. Phys. 91, 1062 (1989);
41. (b) P. J. Hay, ibid. 66, 4377 (1977);
42. (c) The final Ti basis of the form (15s11p6d2 f)/[10s7p4d2 f] was used in conjunction with the standard Pople's 6 - 311 + G(2d,2p) basis sets for C and H atoms. For the latter basis, see M. J. Frisch, J. A. Pople, and J. S. Binkley, ibid. 80, 3265 (1984).
43. For a review of the CASSCF method, see B. O. Roos, in Ab initio Methods in Quantum Chemistry - II, edited by K. P. Lawley (Wiley, Chichester, U.K., 1987), pp. 399-445. The f function exponents and coefficients were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory.
44. (a) H. Nakano, J. Chem. Phys. 99, 7983 (1993);
45. (b) H. Nakano, Chem. Phys. Lett. 207, 372 (1993).
46. H. A. Bethe and E. E. Salpeter, Quantum Mechanics of the One and Two Electron Atoms (Plenum, New York, 1977).
47. GAMESS (General Atomic and Molecular Electronic Structure System), M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr., J. Comput. Chem. 14, 1347 (1993).
48. J. Sugar and C. Corioliss, J. Phys. Chem. Ref. Data 14, Suppl. No 2. (1985).
49. A recent review article comparing performance of the DFT B3LYP approach against the traditional ab initio methods for transition metal systems can be mentioned here: P. E. M. Siegbahn, in Advances in Chemical Physics, edited by I. Prigogine and S. A. Rice (Wiley, New York, 1996), Vol. XCIII, pp. 333-386.
50. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
51. J. Andrelm, Pol. J. Chem. 72, 1747(1998). Supplement in honor of Wlodzimierz Kolos.
52. 2 by Sodupe et al.
53. 4 interaction.
54. (a) A. Ricca and C. W. Bauschlicher, Chem. Phys. Lett. 245, 150 (1995);
55. (b) M. C. Holthausen, M. Mohr, and W. Koch, ibid. 240, 245 (1995);
56. (c) C. W. Bauschlicher, H. Partridge, J. A. Sheehy, S. R. Langhoff, and M. Rosi, J. Phys. Chem. 96, 6969 (1992).
57. 1C-H coordination.
58. 1 state was 0.6 kcal/mol higher in energy and showed a small imaginary frequency.
59. 2+, was reported by Perry et al., J. K. Perry, W. A. Goddard III, and G. Ohanessian, J. Chem. Phys. 97, 7560 (1992).
60. H. Nakamura, J. Chem. Phys. 87, 4031 (1987).
61. D. G. Fedorov and M. S. Gordon, J. Chem. Phys. 112, 5611 (2000).
62. (a) M. C. Holthausen, A. Fiedler, H. Schwarz, and W. Koch, J. Phys. Chem. 100, 6236 (1996);
63. (b) M. C. Holthausen and W. Koch, J. Am. Chem. Soc. 118, 9932 (1996).
64. J. K. Perry, G. Ohanessian, W. A. Goddard III, J. Phys. Chem. 97, 5238 (1993).