Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

Journal of Chemical Physics

Volumn 121, Issue 20, 2004, Pages 9982-9992

  Theodoor De Jong, G ^a   Solà, Miquel ^b   Visscher, Lucas ^a   Bickelhaupt, F Matthias ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ADDITION REACTIONS; APPROXIMATION THEORY; CHEMICAL BONDS; COMPLEXATION; ERROR ANALYSIS; EXTRAPOLATION; METHANE; OXIDATION; PALLADIUM; PERTURBATION TECHNIQUES; POLARIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

COUPLED CLUSTER THEORY WITH SINGLE AND DOUBLE EXCITATIONS (CCSD); DENSITY FUNCTION THEORY (DFT); GENERALIZED GRADIENT APPROXIMATION; POTENTIAL ENERGY SURFACES (PES);

REACTION KINETICS;

EID: 10844250937     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1792151     Document Type: Article

References (63)

1. R. H. Crabtree, Chem. Rev. (Washington, D.C.) 95, 987 (1995); B. A. Arndtsen, R. G. Bergman, T. A. Mobley, and T. H. Peterson, Acc. Chem. Res. 28, 154 (1995); A. E. Shilov and G. B. Shul'pin, Chem. Rev. (Washington, D.C.) 97, 2879 (1997).
2. R. H. Crabtree, Chem. Rev. (Washington, D.C.) 95, 987 (1995); B. A. Arndtsen, R. G. Bergman, T. A. Mobley, and T. H. Peterson, Acc. Chem. Res. 28, 154 (1995); A. E. Shilov and G. B. Shul'pin, Chem. Rev. (Washington, D.C.) 97, 2879 (1997).
3. R. H. Crabtree, Chem. Rev. (Washington, D.C.) 95, 987 (1995); B. A. Arndtsen, R. G. Bergman, T. A. Mobley, and T. H. Peterson, Acc. Chem. Res. 28, 154 (1995); A. E. Shilov and G. B. Shul'pin, Chem. Rev. (Washington, D.C.) 97, 2879 (1997).
4. C. Hall and R. N. Perutz, Chem. Rev. (Washington, D.C.) 96, 3125 (1996).
5. A. Dedieu, Chem. Rev. (Washington, D.C.) 100, 543 (2000).
6. P. Fayet, A. Kaldor, and D. M. Cox, J. Chem. Phys. 92, 254 (1990).
7. J. C. Weisshaar, Acc. Chem. Res. 26, 213 (1993).
8. J. J. Carroll and J. C. Weisshaar, J. Am. Chem. Soc. 115, 800 (1993).
9. J. J. Carroll, K. L. Haug, J. C. Weisshaar, M. R. A. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Phys. Chem. 99, 13955 (1995).
10. M. L. Campbell, Chem. Phys. Lett. 365, 361 (2002).
11. J. J. Low and W. A. Goddard III, J. Am. Chem. Soc. 106, 8321 (1984); J. J. Low and W. A. Goddard III, Organometallics 5, 609 (1986).
12. J. J. Low and W. A. Goddard III, J. Am. Chem. Soc. 106, 8321 (1984); J. J. Low and W. A. Goddard III, Organometallics 5, 609 (1986).
13. M. R. A. Blomberg, P. E. M. Siegbahn, U. Nagashima, and J. Wennerberg, J. Am. Chem. Soc. 113, 424 (1991).
14. M. Svensson, M. R. A. Blomberg, and P. E. M. Siegbahn, J. Am. Chem. Soc. 113, 7076 (1991); H. Heiberg, O. Gropen, and O. Swang, Int. J. Quantum Chem. 92, 391 (2003).
15. M. Svensson, M. R. A. Blomberg, and P. E. M. Siegbahn, J. Am. Chem. Soc. 113, 7076 (1991); H. Heiberg, O. Gropen, and O. Swang, Int. J. Quantum Chem. 92, 391 (2003).
16. M. R. A. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Am. Chem. Soc. 114, 6095 (1992).
17. P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, J. Am. Chem. Soc. 115, 1952 (1993).
18. A. M. C. Wittborn, M. Costas, M. R. A. Blomberg, and P. E. M. Siegbahn, J. Chem. Phys. 107, 4318 (1997).
19. A. Diefenbach and F. M. Bickelhaupt, J. Chem. Phys. 115, 4030 (2001).
20. E. D. Smurnyi, I. P. Gloriozov, and Y. A. Ustynuk, Russ. J. Phys. Chem. 77, 1699 (2003).
21. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
22. P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, Chem. Phys. Lett. 223, 35 (1994).
23. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
24. C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998); G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001); E. J. Baerends et al., computer code ADF2002.03 (SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2002).
25. C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998); G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001); E. J. Baerends et al., computer code ADF2002.03 (SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2002).
26. C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998); G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001); E. J. Baerends et al., computer code ADF2002.03 (SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 2002).
27. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989); W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed. (Wiley-VCH, Weinheim, 2000).
28. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989); W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed. (Wiley-VCH, Weinheim, 2000).
29. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989); W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed. (Wiley-VCH, Weinheim, 2000).
30. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
31. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
32. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994).
33. M. J. Frisch et al., computer code Gaussian 03, Revision A. 11 (Gaussian, Inc., Pittsburgh, PA, 2003).
34. L. Visscher, T. J. Lee, and K. G. Dyall, J. Chem. Phys. 105, 8769 (1996) ; T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002); T. Saue, V. Bakken, T. Enevoldsen, T. Helgaker, H. J. Aa. Jensen, J. K. Laerdahl, K. Ruud, J. Thyssen, and L. Visscher, computer code DIRAC, Release 3.2 (Syddansk Universitet, Odense, Denmark, 2000); G. Th. de Jong and L. Visscher, Theor. Chem. Acc. 107, 304 (2002).
35. L. Visscher, T. J. Lee, and K. G. Dyall, J. Chem. Phys. 105, 8769 (1996) ; T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002); T. Saue, V. Bakken, T. Enevoldsen, T. Helgaker, H. J. Aa. Jensen, J. K. Laerdahl, K. Ruud, J. Thyssen, and L. Visscher, computer code DIRAC, Release 3.2 (Syddansk Universitet, Odense, Denmark, 2000); G. Th. de Jong and L. Visscher, Theor. Chem. Acc. 107, 304 (2002).
36. L. Visscher, T. J. Lee, and K. G. Dyall, J. Chem. Phys. 105, 8769 (1996) ; T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002); T. Saue, V. Bakken, T. Enevoldsen, T. Helgaker, H. J. Aa. Jensen, J. K. Laerdahl, K. Ruud, J. Thyssen, and L. Visscher, computer code DIRAC, Release 3.2 (Syddansk Universitet, Odense, Denmark, 2000); G. Th. de Jong and L. Visscher, Theor. Chem. Acc. 107, 304 (2002).
37. L. Visscher, T. J. Lee, and K. G. Dyall, J. Chem. Phys. 105, 8769 (1996) ; T. Saue and T. Helgaker, J. Comput. Chem. 23, 814 (2002); T. Saue, V. Bakken, T. Enevoldsen, T. Helgaker, H. J. Aa. Jensen, J. K. Laerdahl, K. Ruud, J. Thyssen, and L. Visscher, computer code DIRAC, Release 3.2 (Syddansk Universitet, Odense, Denmark, 2000); G. Th. de Jong and L. Visscher, Theor. Chem. Acc. 107, 304 (2002).
38. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
39. R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978); R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
40. R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978); R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
41. J. Cizek, J. Chem. Phys. 45, 4256 (1966).
42. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
43. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
44. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
45. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
46. K. G. Dyall, J. Chem. Phys. 100, 2118 (1994).
47. L. Visscher, Theor. Chem. Acc. 98, 68 (1997).
48. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
49. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
50. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
51. V. Jonas, G. Frenking, and M. T. Reetz, J. Comput. Chem. 13, 919 (1992).
52. A. W. Ehlers, M. Böhme, S. Dapprich, A. Gobbi, A. Höllwarth, V. Jonas, K. F. Köhler, R. Stegmann, A. Veldkamp, and G. Frenking, Chem. Phys. Lett. 208, 111 (1993).
53. M. Torrent, M. Solà, and G. Frenking, Chem. Rev. (Washington, D.C.) 100, 439 (2000).
54. S. R. Langhoff, L. G. M. Petterson, and C. W. Bauschlicher, Jr., J. Chem. Phys. 86, 268 (1987).
55. K. Faegri, Jr. (private communication).
56. L. Visscher, P. J. C. Aerts, O. Visser, and W. C. Nieuwpoort, Int. J. Quantum Chem., Quantum Chem. Symp. 25, 131 (1991).
57. Y. Osanai, M. Sekiya, T. Noro, and T. Koga, Mol. Phys. 101, 65 (2003).
58. See EPAPS Document No. E-JCPSA6-121-322438 for the additional table. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
59. G. Frenking, I. Antes, M. Böhme, S. Dapprich, A. W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, and S. F. Vyboishchikov, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1996), Vol. 8, p. 63.
60. T. R. Cundari, M. T. Benson, and M. L. Lutz, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1996), Vol. 8, p. 145.
61. P. J. Hay, J. Am. Chem. Soc. 103, 1390 (1981).
62. S. Huzinaga, J. Chem. Phys. 66, 4245 (1977).
63. R. C. Raffenetti, J. Chem. Phys. 58, 4452 (1973).