Chemical dynamics simulations of CO2 scattering off a fluorinated self-assembled monolayer surface

Journal of Physical Chemistry C

Volumn 111, Issue 1, 2007, Pages 354-364

  Martínez Núñez, Emilio ^a,b   Rahaman, Asif ^a   Hase, William L ^a  

^a TEXAS TECH UNIVERSITY   (United States)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL DYNAMICS SIMULATIONS; COLLISION ENERGY; DIRECT SCATTERING; INTERMOLECULAR POTENTIAL;

COMPUTER SIMULATION; ELECTRON SCATTERING; ENERGY TRANSFER; EXTRAPOLATION; FLUORINATION; PHYSISORPTION; SELF ASSEMBLED MONOLAYERS; SURFACE PHENOMENA;

CARBON DIOXIDE;

EID: 33847659614     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp064291v     Document Type: Article

References (59)

1. Cohen, S. R.; Naaman, R.; Sagiv, J. Phys. Rev. Lett. 1987, 58, 1208.
2. Tully, J. C. J. Chem. Phys. 1990, 92, 680.
3. Saecker, M. E.; Govoni, S. T.; Kowalski, D. V.; King M. E.; Nathanson, G. M. Science 1991, 252, 1421.
4. Bosio, S. B. M.; Hase, W. L. J. Chem. Phys. 1997, 107, 9677.
5. Garton, D. J.; Minton, T. K.; Alagia, M.; Balucani, N.; Casavecchia, P.; Volpi, G. G. Faraday Discuss. 1998, 108, 3871.
6. Shuler, S. S.; Davis, G. M.; Morris, J. R. J. Chem. Phys. 2002, 116, 9147.
7. Gibson, K. D.; Isa, N.; Sibener, S. J. J. Chem. Phys. 2003, 119, 13083.
8. Day, B. S.; Morris, J. R.; Troya, D. J. Chem. Phys. 2005, 122, 214712.
9. Day, B. S.; Morris, J. R. J. Chem. Phys. 2005, 122, 234714.
10. Day, B. S.; Morris, J. R.; Alexander, W. A.; Troya, D. J. Phys. Chem. A 2006, 110, 1319.
11. Gibson, K. D.; Isa, N.; Sibener, S. T. J. Phys. Chem. A 2006, 110, 1469.
12. Li, G.; Bosio, S. B. M.; Hase, W. L. J. Mol. Struct. 2000, 556, 43.
13. Zhang, J.; Garton, D. J.; Minton, T. K. J. Chem. Phys. 2002, 117, 6239.
14. Troya, D.; Schatz, G. C. J. Chem. Phys. 2004, 120, 7696.
15. Köhler, S. P. K.; Allan, M.; Kelso, H.; Henderson, D. A.; McKendrick, K. G. J. Chem. Phys. 2005, 122, 024712.
16. Köhler, S. P. K.; Allan, M.; Costen, M. L.; McKendrick, K. G. J. Phys. Chem. B 2006, 110, 2771.
17. Tasis. U. S.; Yan, T.; Hase, W. L. J. Phys. Chem. B 2006, 110, 11863.
18. Day, B. S.; Shuler, S. F.; Ducre, A.; Morris, J. R. J. Chem. Phys. 2003, 119, 8084.
19. Ferguson, M. K.; Lohr, J. R.; Day, B. S.; Morris, J. R. Phys. Rev. Lett. 2004, 92, 073201.
20. Day, B. S.; Morris, J. R. J. Phys. Chem. B 2003, 107, 7120.
21. Morris, J. R. Private communication.
22. Yan, T.; Hase, W. L. Phys. Chem. Chem. Phys. 2000, 2, 901.
23. Yan, T.; Hase, W. L.; Barker, J. R. Chem. Phys. Lett. 2000, 329, 84.
24. Yan, T.; Hase, W. L. J. Phys. Chem. A 2001, 105, 2617.
25. Yan, T.; Hase, W. L. J. Phys. Chem. B 2002, 106, 8029.
26. Yan, T.; Isa, N.; Gibson, K. D.; Sibener, S. J.; Hase, W. L. J. Phys. Chem. A 2003, 107, 10600.
27. Isa, N.; Gibson, K. D.; Yan, T.; Hase, W. L.; Sibener, S. J. J. Chem. Phys. 2004, 120, 2417.
28. Gibson, K. D.; Isa, N.; Sibener, S. J. J. Chem. Phys. 2003, 119, 13083.
29. Lohr, J. R.; Day, B. S.; Morris, J. R. J. Phys. Chem. B 2005, 109, 15469.
30. Lohr, J. R.; Day, B. S.; Morris, J. R. J. Phys. Chem. A 2006, 110, 1645.
31. Perkins, B. G., Jr.; Häber, T.; Nesbitt, D. J. J. Phys. Chem. B 2005, 109, 16396.
32. Borodin, O.; Smith, G. D.; Bedrov, D. J. Phys. Chem. B 2002, 106, 9912.
33. (a) Davies, P. R.; Orville-Thomas, W. J. J. Mol. Struct. 1969, 4, 163.
34. (b) Person, W. B.; Zerbi, G. Vibrational Intensities in Infrared and Roman Spectroscopy; Elsevier: Amsterdam, 1982.
35. Shimanouchi, T. Tables of Molecular Vibrational Frequencies, Consolidated Volume 1; NSRDS NBS-39, U.S. Department of Commerce: Washington, DC, 1972.
36. Liu, G.-y.; Fenter, P.; Chidsey, C. E. D.; Ogletree, D. F.; Eisenberger, P.; Salmeron, M. J. Chem. Phys. 1994, 101, 4301.
37. Sellers, H.; Ulman, A.; Shnidman, Y.; Eilers, J. E. J. Am. Chem. Soc. 1993, 115, 9389.
38. Möller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
39. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
40. Boys, S. B.; Bernardi, F. Mol. Phys. 1970, 19, 553.
41. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
42. The program for the nonlinear least-squares fitting is a modification of the Levenberg-Marquardt algorithm and was taken from the Netlib Repository, www.netlib.org.
43. Diep, P.; Jordan, K. D.; Johnson, J. K.; Beckman, E. J. J. Phys. Chem. A 1998, 102, 2231
44. Fried, J. R.; Hu, N. Polymer 2003, 44, 4363.
45. Tasić, U. S.; Alexeev, Y.; Vayner, G.; Crawford, D.; Windus, T. L.; Hase, W. L. Phys. Chem. Chem. Phys., in press.
46. East, A. L. L.; Allen, W. D. J. Chem. Phys. 1993, 99, 4638.
47. Alexander, W. A.; Troya, D. J. Phys. Chem. A 2006, 110, 10834.
48. VENUS05 is an enhanced version of VENUS96, with additional algorithms. VENUS96 is available on the website cdssim.chem.ttu.edu and was initially released through the Quantum Chemistry Program Exchange (QCPE) Bulletin 1996, 16, 6-71.
49. Peslherbe, G. H.; Wang, H.; Hase, W. L. In Monte Carlo Methods in Chemical Physics, Advances in Chemical Physics; Ferguson, D. M., Siepman, J. I., Truhlar, D. G., Eds.; Wiley: New York, 1999; Vol. 105, pp 171-201.
50. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford: New York, 1987.
51. See the URL http://monte.chem.ttu.edu.
52. Saecker, M. E.; Nathanson, G. M. J. Chem. Phys. 1993, 99, 7056.
53. Nathanson, G. M. Annu. Rev. Phys. Chem. 2004, 55, 231.
54. Levine, I. N. Molecular Spectroscopy; Wiley: New York, 1975; pp 271-277.
55. Califano, S. Vibrational States; Wiley: New York, 1976; pp 37-41.
56. Aoiz, F. J.; Banares, L. J. J. Phys. Chem. 1996, 100, 18108.
57. Grimmelmann, E. K.; Tully, J. C.; Cardillo, M. J. J. Chem. Phys. 1980, 72, 1039.
58. Goodmann, F. O.; Wachman, H. Y. Dynamics of Gas-Surface Scattering; Academic: New York, 1976.
59. Martínez-Núñez, E.; Rahaman, A.; Perkins, B. G., Jr.; Nesbitt, D. J.; Hase, W. L. Work in progress.