Potential energy surface and reactive collisions for the Au+ H2 system

Journal of Chemical Physics

Volumn 132, Issue 3, 2010, Pages

  Zanchet, Alexander ^a   Roncero, Octavio ^a   Omar, Salama ^b   Paniagua, Miguel ^b   Aguado, Alfredo ^b  

^a INSTITUTO DE FÍSICA FUNDAMENTAL   (Spain)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CONICAL INTERSECTION; DIFFERENTIAL CROSS SECTION; DYNAMICAL CALCULATIONS; GAUSSIANS; GLOBAL POTENTIAL ENERGY SURFACES; GOLD ATOMS; GOLD CLUSTERS; HIGHLY-CORRELATED; HYDROGEN ATOMS; MINIMUM ENERGY; PSEUDOPOTENTIALS; QUANTUM WAVE PACKETS; QUASICLASSICAL TRAJECTORIES; REACTION MECHANISM; REACTION PATHS; REACTIVE COLLISIONS; ZERO-POINT ENERGIES;

CHEMISORPTION; GOLD; GOLD COMPOUNDS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

ATOMS;

EID: 78651460554     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3290950     Document Type: Article

References (75)

1. G. J. Hutchings, J. Catal. 0021-9517 96, 292 (1985). 10.1016/0021- 9517(85)90383-5
2. M. Haruta, N. Yamada, T. Kobayashi, and S. Iijima, J. Catal. 0021-9517 115, 301 (1989). 10.1016/0021-9517(89)90034-1
3. R. Coquet, K. L. Howard, and D. J. Willock, Chem. Soc. Rev. 0306-0012 37, 2046 (2008). 10.1039/b707385m
4. H. Häkkinen, Chem. Soc. Rev. 0306-0012 37, 1847 (2008). 10.1039/b717686b
5. A. I. Yanson, G. Rubio Bollinger, H. E. van den Brom, N. Agrait, and J. M. van Ruitenbeek, Nature (London) 0028-0836 395, 783 (1998). 10.1038/27405 (Pubitemid 28485441)
6. H. Ohnishi, Y. Kondo, and K. Takayanagi, Nature (London) 0028-0836 395, 780 (1998). 10.1038/27399 (Pubitemid 28485440)
7. H. Häkkinen, R. N. Barnett, and U. Landman, J. Phys. Chem. B 1089-5647 103, 8814 (1999). 10.1021/jp992787p
8. H. Häkkinen and U. Landman, Phys. Rev. B 0163-1829 62, R2287 (2000). 10.1103/PhysRevB.62.R2287
9. H. Häkkinen, M. Moseler, and U. Landman, Phys. Rev. Lett. 0031-9007 89, 033401 (2002). 10.1103/PhysRevLett.89.033401
10. S. Gilb, P. Weis, F. Furche, R. Ahlrichs, and M. M. Kappes, J. Chem. Phys. 0021-9606 116, 4094 (2002). 10.1063/1.1445121 (Pubitemid 34452747)
11. F. Furche, R. Ahlrichs, P. Weis, C. Jacob, S. Gilb, T. Bierweiler, and M. M. Kappes, J. Chem. Phys. 0021-9606 117, 6982 (2002). 10.1063/1.1507582 (Pubitemid 35354144)
12. E. M. Fernández, J. M. Soler, I. L. Garzón, and L. C. Balbás, Phys. Rev. B 0163-1829 70, 165403 (2004). 10.1103/PhysRevB.70. 165403 (Pubitemid 40100495)
13. P. Gruene, D. M. Rayner, B. Redlich, A. F. G. van der Meer, J. T. Lyon, G. Maijer, and A. Fielicke, Science 0036-8075 321, 674 (2008). 10.1126/science.1161166
14. A. Lechtken, C. Neiss, M. M. Kappes, and D. Schooss, Phys. Chem. Chem. Phys. 1463-9076 11, 4344 (2009). 10.1039/b821036e
15. R. B. King, Z. Chen, and P. v. R. Schleyer, Inorg. Chem. 0020-1669 43, 4564 (2004). 10.1021/ic049628r
16. J. Wang, J. Jellinek, J. Zhao, Z. Chen, R. B. King, and P. v. R. Schleyer, J. Phys. Chem. A 1089-5639 109, 9265 (2005). 10.1021/jp052414q (Pubitemid 41541176)
17. S. Bulusu and X. C. Zeng, J. Chem. Phys. 0021-9606 125, 154303 (2006). 10.1063/1.2352755 (Pubitemid 44601793)
18. M. P. Johansson, D. Sundholm, and J. Vaara, Angew. Chem., Int. Ed. 1433-7851 43, 2678 (2004). 10.1002/anie.200453986 (Pubitemid 39257694)
19. H. Tanaka, S. Neukermans, E. Janssens, R. E. Silverans, and P. Lievens, J. Am. Chem. Soc. 0002-7863 125, 2862 (2003). 10.1021/ja029157c (Pubitemid 36512496)
20. C. S. Wannere, C. Corminboeuf, Z. -X. Wang, M. D. Wodrich, R. B. King, and P. v. R. Schleyer, J. Am. Chem. Soc. 0002-7863 127, 5701 (2005). 10.1021/ja042716q (Pubitemid 40569882)
21. C. Lemire, R. Meyer, S. Shaikhutdinov, and H. -J. Freund, Angew. Chem., Int. Ed. 1433-7851 43, 118 (2004). 10.1002/anie.200352538 (Pubitemid 38067232)
22. L. Barrio, P. Liu, J. A. Rodriguez, J. M. Campos-Martin, and J. L. G. Fierro, J. Chem. Phys. 0021-9606 125, 164715 (2006). 10.1063/1.2363971 (Pubitemid 44658408)
23. A. Corma, M. Boronat, S. González, and F. Illas, Chem. Commun. (Cambridge) 1359-7345 3372 (2007).
24. L. M. Falicov and G. A. Somorjai, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 82, 2207 (1985). 10.1073/pnas.82.8.2207
25. A. Zanchet, A. Dorta-Urra, O. Roncero, F. Flores, C. Tablero, M. Panigua, and A. Aguado, Phys. Chem. Chem. Phys. 1463-9076 11, 10122 (2009). 10.1039/b910200k
26. G. -J. Kang, Z. -X. Chen, Z. Li, and X. He, J. Chem. Phys. 0021-9606 130, 034701 (2009). 10.1063/1.3061462
27. R. M. Olson, S. Varganov, M. S. Gordon, H. Metiu, P. Piecuch, S. Cretien, K. Kowalski, S. A. Kucharski, and M. Musial, J. Am. Chem. Soc. 0002-7863 127, 1049 (2005). 10.1021/ja040197l (Pubitemid 40144304)
28. Y. C. Choi, W. Y. Kim, H. M. Lee, and K. S. Kim, J. Chem. Theory Comput. 1549-9618 5, 1216 (2009). 10.1021/ct8003113
29. S. A. Varganov, R. M. Olson, M. S. Gordon, G. Mills, and H. Metiu, J. Chem. Phys. 0021-9606 120, 5169 (2004). 10.1063/1.1647118
30. M. Ishida, R. Yamashiro, Y. Matsumoto, and K. Honma, J. Chem. Phys. 0021-9606 124, 204316 (2006). 10.1063/1.2202315 (Pubitemid 43838619)
31. R. Yamashiro, Y. Matsumoto, and K. Honma, J. Chem. Phys. 0021-9606 131, 044316 (2009). 10.1063/1.3186745
32. R. Z. Hinrichs, P. A. Willis, H. U. Stauffer, J. J. Schroden, and H. Floyd Davis, J. Chem. Phys. 0021-9606 112, 4634 (2000). 10.1063/1.481018
33. J. J. Schroden, H. Floyd Davis, and C. A. Bayse, J. Phys. Chem. A 1089-5639 111, 11421 (2007). 10.1021/jp075090+
34. K. Balasubramanian and M. Z. Liao, J. Phys. Chem. 0022-3654 92, 361 (1988). 10.1021/j100313a024
35. M. Guitou-Guichemerre and G. Chambaud, J. Chem. Phys. 0021-9606 122, 204325 (2005). 10.1063/1.1904590 (Pubitemid 40858498)
36. L. Andrews, X. Wang, L. Manceron, and K. Balasubramanian, J. Phys. Chem. A 1089-5639 108, 2936 (2004). 10.1021/jp036864z
37. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 0301-0104 311, 227 (2005). 10.1016/j.chemphys.2004.10.005 (Pubitemid 40298945)
38. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
39. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2006.1, R. Lindh, F. R. Manby, M. Schütz
40. H. -J. Werner and P. J. Knowles, J. Chem. Phys. 0021-9606 82, 5053 (1985). 10.1063/1.448627
41. P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 115, 259 (1985). 10.1016/0009-2614(85)80025-7
42. H. -J. Werner and P. J. Knowles, J. Chem. Phys. 0021-9606 89, 5803 (1988). 10.1063/1.455556
43. P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 145, 514 (1988). 10.1016/0009-2614(88)87412-8
44. E. R. Davidson, J. Comput. Phys. 0021-9991 17, 87 (1975). 10.1016/0021-9991(75)90065-0
45. P. Schwerdtfeger, J. Reuben Brown, and J. K. Laerdahl, J. Chem. Phys. 0021-9606 113, 7110 (2000). 10.1063/1.1313556 (Pubitemid 32021208)
46. NIST Chemistry WebBook, NIST Standard Reference Database No. 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2009).
47. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules Vol IV (Van Nostrand, Toronto, 1979).
48. A. Aguado and M. Paniagua, J. Chem. Phys. 0021-9606 96, 1265 (1992). 10.1063/1.462163
49. A. Aguado, C. Suarez, and M. Paniagua, J. Chem. Phys. 0021-9606 98, 308 (1993). 10.1063/1.464676
50. A. Aguado, C. Tablero, and M. Paniagua, Comput. Phys. Commun. 0010-4655 108, 259 (1998). 10.1016/S0010-4655(97)00135-5
51. R. Rydberg, Z. Phys. 0044-3328 73, 25 (1931).
52. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. 0021-9606 95, 1862 (1991). 10.1063/1.461036
53. A. Aguado, M. Paniagua, M. Lara, and O. Roncero, J. Chem. Phys. 0021-9606 107, 10085 (1997). 10.1063/1.474145
54. M. Lara, A. Aguado, O. Roncero, and M. Paniagua, J. Chem. Phys. 0021-9606 109, 9391 (1998). 10.1063/1.477600 (Pubitemid 128672522)
55. T. González-Lezana, A. Aguado, M. Paniagua, and O. Roncero, J. Chem. Phys. 0021-9606 123, 194309 (2005). 10.1063/1.2118567 (Pubitemid 41636798)
56. Y. Huang, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 0021-9606 101, 10493 (1994). 10.1063/1.468481
57. V. A. Mandelshtam and H. S. Taylor, J. Chem. Phys. 0021-9606 103, 2903 (1995). 10.1063/1.470477
58. Y. Huang, S. S. Iyengar, D. J. Kouri, and D. K. Hoffman, J. Chem. Phys. 0021-9606 105, 927 (1996). 10.1063/1.471936
59. G. J. Kroes and D. Neuhauser, J. Chem. Phys. 0021-9606 105, 8690 (1996). 10.1063/1.472650
60. R. Chen and H. Guo, J. Chem. Phys. 0021-9606 105, 3569 (1996). 10.1063/1.472228
61. S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 0021-9606 108, 950 (1998). 10.1063/1.475495
62. S. Gómez-Carrasco and O. Roncero, J. Chem. Phys. 0021-9606 125, 054102 (2006). 10.1063/1.2218337 (Pubitemid 44188392)
63. A. Zanchet, O. Roncero, T. González-Lezana, A. Rodríguez-López, A. Aguado, C. Sanz-Sanz, and S. Gómez-Carrasco, J. Phys. Chem. A 113, 14488 (2009). 10.1021/jp9038946
64. M. Karplus, R. N. Porter, and R. D. Sharma, J. Chem. Phys. 0021-9606 43, 3259 (1965). 10.1063/1.1697301
65. P. Halvick and J. -C. Rayez, Chem. Phys. 0301-0104 131, 375 (1989). 10.1016/0301-0104(89)80183-1
66. L. Bonnet and J. -C. Rayez, Chem. Phys. Lett. 0009-2614 277, 183 (1997). 10.1016/S0009-2614(97)00881-6
67. L. Bonnet and J. -C. Rayez, Chem. Phys. Lett. 0009-2614 397, 106 (2004). 10.1016/j.cplett.2004.08.068
68. L. Baares, F. J. Aoiz, P. Honvault, B. Bussery-Honvault, and J. -M. Launay, J. Chem. Phys. 0021-9606 118, 565 (2003). 10.1063/1.1527014
69. L. Baares, F. J. Aoiz, P. Honvault, and J. -M. Launay, J. Phys. Chem. 0022-3654 108, 1616 (2004).
70. A. Zanchet, B. Bussery-Honvault, and P. Honvault, J. Phys. Chem. A 1089-5639 110, 12017 (2006). 10.1021/jp064352p (Pubitemid 44806895)
71. A. Zanchet, P. Halvick, J. -C. Rayez, B. Bussery-Honvault, and P. Honvault, J. Chem. Phys. 0021-9606 126, 184308 (2007). 10.1063/1.2731788 (Pubitemid 46743619)
72. A. Zanchet, P. Halvick, B. Bussery-Honvault, and P. Honvault, J. Chem. Phys. 0021-9606 128, 204301 (2008). 10.1063/1.2924124 (Pubitemid 351770618)
73. M. Lara, A. Aguado, M. Paniagua, and O. Roncero, J. Chem. Phys. 0021-9606 113, 1781 (2000). 10.1063/1.481982
74. I. R. Elsum and R. G. Gordon, J. Chem. Phys. 0021-9606 76, 3009 (1982). 10.1063/1.443340
75. K. Truhins, R. Marsh, A. J. McCaffery, and T. W. J. Whiteley, J. Chem. Phys. 0021-9606 112, 5281 (2000). 10.1063/1.481098