Molecular orbital study of H2 and CH4 activation on small metal clusters. 2. Pd3 and Pt3

Journal of Physical Chemistry A

Volumn 102, Issue 31, 1998, Pages 6373-6384

  Cui, Qiang ^a   Musaev, Djamaladdin G ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000307626     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982273a     Document Type: Article

References (51)

1. See, for example: (a) Castleman, A. W., Jr.; Bowen, K. H., Jr. J. Phys. Chem. 1996, 100, 12911. (b) Bacic, Z.; Miller, R. E. J. Phys. Chem. 1996, 100, 12945.
2. See, for example: (a) Castleman, A. W., Jr.; Bowen, K. H., Jr. J. Phys. Chem. 1996, 100, 12911. (b) Bacic, Z.; Miller, R. E. J. Phys. Chem. 1996, 100, 12945.
3. See, for example: (a) In Atomic and Molecular Beam Methods; Scoles, G., Bassi, D., Buck, U., Laine, D., Eds.; Oxford University Press: Oxford, 1988. (b) Chemical Reactions in Clusters; Berstein, E. R., Ed.; Oxford University Press: New York, 1996. (c) Clusters of Atoms and Molecules: Theory, Experiment, and Clusters of Atoms; Haberland, H., Ed.; Springer-Verlag: New York, 1994.
4. See, for example: (a) In Atomic and Molecular Beam Methods; Scoles, G., Bassi, D., Buck, U., Laine, D., Eds.; Oxford University Press: Oxford, 1988. (b) Chemical Reactions in Clusters; Berstein, E. R., Ed.; Oxford University Press: New York, 1996. (c) Clusters of Atoms and Molecules: Theory, Experiment, and Clusters of Atoms; Haberland, H., Ed.; Springer-Verlag: New York, 1994.
5. See, for example: (a) In Atomic and Molecular Beam Methods; Scoles, G., Bassi, D., Buck, U., Laine, D., Eds.; Oxford University Press: Oxford, 1988. (b) Chemical Reactions in Clusters; Berstein, E. R., Ed.; Oxford University Press: New York, 1996. (c) Clusters of Atoms and Molecules: Theory, Experiment, and Clusters of Atoms; Haberland, H., Ed.; Springer-Verlag: New York, 1994.
6. See, for example: Ber. Bunsen-Ges. Phys. Chem. 1992, 96 (6).
7. (a) Jiao, C. Q.; Freiser, B. S. J. Phys. Chem. 1995, 99, 10723.
8. (b) Berg, C.; Schindler, T.; Lammers, A.; Niedner-Schatteburg, G.; Bondybey, V. E. J. Phys. Chem. 1995, 99, 15497.
9. Guo, B. C.; Kerns, K. P.; Castleman, A. W., Jr. J. Phys. Chem. 1992, 96, 6931.
10. (a) Schnabel, P.; Irion, M. P. Ber. Bunsen-Ges. Phys. Chem. 1992, 96, 1101.
11. (b) Irion, M. P.; Schnabel, P. Ber. Bunsen-Ges. Phys. Chem. 1992, 96, 1091.
12. (c) Lian, L.; Su, C.-X.; Armentrout, P. B. J. Chem. Phys. 1992, 97, 4072.
13. (a) Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1992, 96, 5783.
14. (b) Estiu, G. L.; Zerner, M. C. J. Phys. Chem. 1994, 98, 4793.
15. Wang, H.; Carter, E. A. J. Phys. Chem. 1992, 96, 1197.
16. (a) Nakatsuji, H.; Matsuzaki, Y.; Yonezawa, T. J. Chem. Phys. 1988, 88, 5759.
17. (b) Balasubramanian, K. J. Chem. Phys. 1991, 94, 1253.
18. (c). Dai, D.; Liao, D. W.; Balasubramanian, K. J. Chem. Phys. 1995, 102, 7530.
19. (d) Dai, D.; Balasubramanian, K. J. Chem. Phys. 1995, 103, 648.
20. (a) Nakao, T.; Dixon, D. A.; Chen, H. J. Phys. Chem. 1993, 97, 12665.
21. (b) Harada, M.; Dexpert, H. J. Phys. Chem. 1996, 100, 565.
22. (c) Valerio, G.; Toulhoat, H. J. Phys. Chem. 1996, 100, 10827.
23. (d) Valerio, G.; Toulhoat, H. J. Phys. Chem. 1997, 101, 1969.
24. (e) Goursot, A.; Papai, I.; Salahub, D. R. J. Am. Chem. Soc. 1992, 114, 7452.
25. (f) Seminario, J. M.; Concha, M. C.; Politzer, P. Int. J. Quantum Chem. Symp. 1993, 27, 263.
26. Cui, Q.; Musaev, D. G.; Morokuma, K. J. Chem. Phys. 1998, 108, 8418.
27. Trevor, D. J.; Cox, D. M.; Kaldor, A. J. Am. Chem. Soc. 1990, 112, 3742.
28. Fayet, P.; Kaldor, A.; Cox, D. M. J. Chem. Phys. 1990, 92, 254.
29. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
30. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
31. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
32. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
33. (a) Dunning, T. M., Jr. J. Chem. Phys. 1971, 55, 716.
34. (b) Dunning, T. M., Jr. J. Chem. Phys. 1970, 53, 2823.
35. Ehlers, A. W.; Böhme, M.; Dapprich, S.; Gobbi, A.; Höllwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111.
36. Andrae, D.; Haussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77,123.
37. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
38. (a) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J. B.; Stefanov, B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision D.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
39. (b) Cui, Q.; Musaev, D. G.; Svensson, M.; Morokuma, K. J. Phys. Chem. 1996, 100, 10936.
40. For DFT in transition metal systems, see for example: (a) Bauschilicher, C. W.; Langhoff, S. R.; Partridge, H. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: London, 1995. (b) Siegbahn, P. E. M. Adv. Chem. Phys. 1997, 93, 333. (c) Ziegler, T. Chem. Rev. 1991, 91, 651. Salahub, D. R.; Castro, M.; Fourinier, R.; Calaminici, P.; Godbout, N.; Goursot A.; Jamorski, C.; Kobayashi, J.; Martinez, A.; Papai, I.; Proynov, E.; Russo, N.; Sirois, S.; Ushio, J.; Vela, A. In Theoretical and Computational Approaches to Interface Phenomena; Sellers, H., Olab, J., Eds.; Plenum Press: New York, 1995; p 187.
41. For DFT in transition metal systems, see for example: (a) Bauschilicher, C. W.; Langhoff, S. R.; Partridge, H. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: London, 1995. (b) Siegbahn, P. E. M. Adv. Chem. Phys. 1997, 93, 333. (c) Ziegler, T. Chem. Rev. 1991, 91, 651. Salahub, D. R.; Castro, M.; Fourinier, R.; Calaminici, P.; Godbout, N.; Goursot A.; Jamorski, C.; Kobayashi, J.; Martinez, A.; Papai, I.; Proynov, E.; Russo, N.; Sirois, S.; Ushio, J.; Vela, A. In Theoretical and Computational Approaches to Interface Phenomena; Sellers, H., Olab, J., Eds.; Plenum Press: New York, 1995; p 187.
42. For DFT in transition metal systems, see for example: (a) Bauschilicher, C. W.; Langhoff, S. R.; Partridge, H. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: London, 1995. (b) Siegbahn, P. E. M. Adv. Chem. Phys. 1997, 93, 333. (c) Ziegler, T. Chem. Rev. 1991, 91, 651. Salahub, D. R.; Castro, M.; Fourinier, R.; Calaminici, P.; Godbout, N.; Goursot A.; Jamorski, C.; Kobayashi, J.; Martinez, A.; Papai, I.; Proynov, E.; Russo, N.; Sirois, S.; Ushio, J.; Vela, A. In Theoretical and Computational Approaches to Interface Phenomena; Sellers, H., Olab, J., Eds.; Plenum Press: New York, 1995; p 187.
43. For DFT in transition metal systems, see for example: (a) Bauschilicher, C. W.; Langhoff, S. R.; Partridge, H. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: London, 1995. (b) Siegbahn, P. E. M. Adv. Chem. Phys. 1997, 93, 333. (c) Ziegler, T. Chem. Rev. 1991, 91, 651. Salahub, D. R.; Castro, M.; Fourinier, R.; Calaminici, P.; Godbout, N.; Goursot A.; Jamorski, C.; Kobayashi, J.; Martinez, A.; Papai, I.; Proynov, E.; Russo, N.; Sirois, S.; Ushio, J.; Vela, A. In Theoretical and Computational Approaches to Interface Phenomena; Sellers, H., Olab, J., Eds.; Plenum Press: New York, 1995; p 187.
44. (a) Cui, Q.; Musaev, D. G.; Morokuma, K. Organometallics 1997, 16, 1355.
45. (b) Cui, Q.; Musaev, D. G.; Morokuma, K. Organometallics 1998, 17, 742.
46. (c) Cui, Q.; Musaev, D. G.; Morokuma, K. Organometallics 1998, 17, 1383.
47. Rubio, J.; Zurita, S.; Barthelat, J. C.; Illas, F. Chem. Phys. Lett. 1994, 217, 283.
48. (a) Gropen, O.; Almlof, J. Chem. Phys. Lett. 1992, 191, 306.
49. (b) Nygren, M. A.; Siegbahn, P. E. M.; Wahlgren, U.; Akeby, H. J. Phys. Chem. 1992, 96, 3633.
50. Dai, D.; Balasubramanian, K. J. Chem. Phys. 1995, 103, 648.
51. Balasubramanian, K. J. Chem. Phys. 1989, 91, 307.