Computation of vibrational frequencies for adsorbates on surfaces

International Journal of Quantum Chemistry

Volumn 65, Issue 5, 1997, Pages 827-838

  Head, John D ^a  

^a UNIVERSITY OF HAWAII   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000936917     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)65:5<827::AID-QUA47>3.0.CO;2-U     Document Type: Article

References (52)

1. D. P. Woodruff and T. A. Delchar, Modern Techniques of Surface Science, 2nd ed. (University Press, Cambridge, 1994).
2. H. Ibach and D. L. Mills, Electron Energy Loss Spectroscopy end Surface Vibrations (Academic Press, New York, 1982).
3. Y. J. Chabal, Surf. Sci. Rep. 8, 211 (1988).
4. S. Jin and J. D. Head, Surf. Sci. 318, 204 (1994).
5. M. D. Calvin, J. D. Head, and S. Jin, Surf. Sci. 345, 161 (1996).
6. J. E. Crowell, J. G. Chen, D. M. Hercules, and J. T. Yates, Jr., J. Chem. Phys. 86, 5804 (1987); J. G. Chen, P. Basu, L. Ng, and J. T. Yates, Jr., Surf. Sci. 194, 397 (1988).
7. J. E. Crowell, J. G. Chen, D. M. Hercules, and J. T. Yates, Jr., J. Chem. Phys. 86, 5804 (1987); J. G. Chen, P. Basu, L. Ng, and J. T. Yates, Jr., Surf. Sci. 194, 397 (1988).
8. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996).
9. P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, J. Phys. Chem. 100, 7007 (1996); P. M. Kozlowski, A. A. Jarzecki, P. Pulay, X. Li, and M. Z. Zgierski, J. Phys. Chem. 100, 13985 (1996).
10. P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, J. Phys. Chem. 100, 7007 (1996); P. M. Kozlowski, A. A. Jarzecki, P. Pulay, X. Li, and M. Z. Zgierski, J. Phys. Chem. 100, 13985 (1996).
11. G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds. Cluster Models for Surface and Bulk Phenomena (Plenum, New York, 1992).
12. M. Staufer, K. M. Neyman, P. Jakob, V. A. Nasluzov, D. Menzel, and N. Rosch, Surf. Sci. 369, 300 (1996).
13. R. Konecny and D. J. Doren, J. Phys. Chem. 106, 2426 (1996).
14. For example, in G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds., Cluster Models for Surface and Bulk Phenomena (Plenum, New York, 1992), the following papers obtain adsorbate vibrational frequencies by performing numerical fits to the duster energy: P. S. Bagus and G. Pacchioni, pp. 233, 305; N. Rösch, p. 251; F. Illas, M. Ricart, J. Rubio, J. Casanovas, and L. Roset, p. 333; R. Foumier, N. Russo, D. R., Salahub, and M. Toscano, p. 433.
15. For example, in G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds., Cluster Models for Surface and Bulk Phenomena (Plenum, New York, 1992), the following papers obtain adsorbate vibrational frequencies by performing numerical fits to the duster energy: P. S. Bagus and G. Pacchioni, pp. 233, 305; N. Rösch, p. 251; F. Illas, M. Ricart, J. Rubio, J. Casanovas, and L. Roset, p. 333; R. Foumier, N. Russo, D. R., Salahub, and M. Toscano, p. 433.
16. For example, in G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds., Cluster Models for Surface and Bulk Phenomena (Plenum, New York, 1992), the following papers obtain adsorbate vibrational frequencies by performing numerical fits to the duster energy: P. S. Bagus and G. Pacchioni, pp. 233, 305; N. Rösch, p. 251; F. Illas, M. Ricart, J. Rubio, J. Casanovas, and L. Roset, p. 333; R. Foumier, N. Russo, D. R., Salahub, and M. Toscano, p. 433.
17. For example, in G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds., Cluster Models for Surface and Bulk Phenomena (Plenum, New York, 1992), the following papers obtain adsorbate vibrational frequencies by performing numerical fits to the duster energy: P. S. Bagus and G. Pacchioni, pp. 233, 305; N. Rösch, p. 251; F. Illas, M. Ricart, J. Rubio, J. Casanovas, and L. Roset, p. 333; R. Foumier, N. Russo, D. R., Salahub, and M. Toscano, p. 433.
18. J. Jacobsen, B. Hammer, K. W. Jacobsen, and J. K. Nørskov, Phys. Rev. B 52, 14954 (1995).
19. J. E., Black, Surf. Sci. 100, 555 (1960); J. E. Black, in Vibrations at Surfaces, R. Caudano, R. Gilles, and A. A. Lucas, Eds. (Plenum, New York, 1981), p. 57; J. E. Black, B. Laks, and D. L. Mills, Phys. Rev. B 22, 1818 (1980).
20. J. E., Black, Surf. Sci. 100, 555 (1960); J. E. Black, in Vibrations at Surfaces, R. Caudano, R. Gilles, and A. A. Lucas, Eds. (Plenum, New York, 1981), p. 57; J. E. Black, B. Laks, and D. L. Mills, Phys. Rev. B 22, 1818 (1980).
21. J. E., Black, Surf. Sci. 100, 555 (1960); J. E. Black, in Vibrations at Surfaces, R. Caudano, R. Gilles, and A. A. Lucas, Eds. (Plenum, New York, 1981), p. 57; J. E. Black, B. Laks, and D. L. Mills, Phys. Rev. B 22, 1818 (1980).
22. J. D. Head, Chem. Phys. Lett. 190, 417 (1992).
23. J. D. Head, in Cluster er Model for Surface Bulk Phenomena. G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds. (Plenum, New York, 1992), p. 415.
24. J. D. Head, Surf. Sci., to appear.
25. V. Kairys and J D. Head, Surf. Sci. 380, 283 (1997).
26. N. W. Achcroft and N. D. Mermin, Solid State Physics (Holt, New York, 1976).
27. D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 71st ed. (CRC Press, Boca Raton, Florida, 1990).
28. 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., GAMESS, The General Atomic and Molecular Electronic Structure System, J. Comput. Chem. 14, 1347 (1993).
29. J. D. Head, J. Comp. Chem. 11, 67 (1990).
30. P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett. 186, 130 (1991); W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 187, 21 (1991).
31. P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett. 186, 130 (1991); W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 187, 21 (1991).
32. P. J. Hay and W. R. Wadt J. Chem. Phys. 82, 270 (1985).
33. T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry, H. F. Schaefer, Ed. (Plenum, New York, 1977), Vol. 3, p.1.
34. G. Fogarasi and P. Pulay, in Vibrational Spectra and Structure, J. R. Durig, Ed. (Elsevier, Amsterdam, 1985), Vol. 14, p. 125; B. A. Hess, Jr., L. J. Schaad, P. Carsky, and R. Zahradník, Chem. Rev. 86, 709 (1986).
35. G. Fogarasi and P. Pulay, in Vibrational Spectra and Structure, J. R. Durig, Ed. (Elsevier, Amsterdam, 1985), Vol. 14, p. 125; B. A. Hess, Jr., L. J. Schaad, P. Carsky, and R. Zahradník, Chem. Rev. 86, 709 (1986).
36. P. K. Lam and M. L. Cohen, Phys. Rev. B 25, 6139 (1982).
37. J. Paul, Phys. Rev. 637, 6164 (1988).
38. H. Hjelmberg, Surf. Sci. 81, 539 (1979).
39. I. P. Batra and L. Kleinman, J. Electron Spectrosc. Relat. Phenom. 33, 175 (1984).
40. J. L. Erskine and R. L. Strong, Phys. Rev. B 25, 5347 (1982).
41. R. L. Strong, B. Firey, F. W. deWette, and J. L. Erskine, J. Electron Spectrosc. Relat. Phenom. 29, 187 (1983).
42. C. Astadi, P. Geng, and K. Jacobi, J. Electron Spectrosc. Relat. Phenom. 44, 175 (1987).
43. J. E. Crowell, J. G. Chen, and J. T. Yates, Surf. Sci. 165, 37 (1986); J. G. Chen, J. E. Crowell, and J. T. Yates, J. Chem. Phys. 84, 5906 (1986).
44. J. E. Crowell, J. G. Chen, and J. T. Yates, Surf. Sci. 165, 37 (1986); J. G. Chen, J. E. Crowell, and J. T. Yates, J. Chem. Phys. 84, 5906 (1986).
45. P. S. Bagus, C. R. Brundle, F. Illas, F. Parmigiani, and G. Polzonetti, Phys. Rev. B 44, 9025 (1991).
46. H. Brune, J. Wintterlin, J. Trost, G. Ertl, J. Wiechers, and R. J. Behm, J. Chem. Phys. 99, 2128 (1993).
47. B. G. Frederick, M. B. Lee, and N. V. Richardson, Surf. Sci. 348, L71 (1996).
48. R. J. Hamens, Phys. Rev. B 40, 1657 (1989).
49. J. E. Northrup, Phys. Rev. Lett. 53, 683 (1984).
50. F. Illas, J. M. Ricart, J. Rubio, J. Casanovas, and L. Roset, in Cluster Models for Surface and Bulk Phenomena, G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds. (Plenum, New York, 1992), p. 333; J. Rubio, F. Illas, and J. M. Ricart, Phys. Rev. B 38, 10700 (1988).
51. F. Illas, J. M. Ricart, J. Rubio, J. Casanovas, and L. Roset, in Cluster Models for Surface and Bulk Phenomena, G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds. (Plenum, New York, 1992), p. 333; J. Rubio, F. Illas, and J. M. Ricart, Phys. Rev. B 38, 10700 (1988).
52. M. K. Kelly, G. Margaritondo, J. Anderson, D. J. Frankel, and G. J. Lapeyre, J. Vac. Sci. Technol. A 4, 1396 (1986).