Variationally calculated vibrational energy levels of ammonia adsorbed on a Ni(111) surface

Journal of Physical Chemistry C

Volumn 114, Issue 10, 2010, Pages 4550-4556

  Sälli, Elina ^a   Hänninen, Vesa ^a   Halonen, Lauri ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA MOLECULES; EIGENVALUE PROBLEM; EXPERIMENTAL VALUES; GAS PHASE MOLECULES; KINETIC-ENERGY OPERATOR; PLANE WAVE; VIBRATIONAL ENERGY LEVELS;

ADSORPTION; AMMONIA; EIGENVALUES AND EIGENFUNCTIONS; GASES; MOLECULES;

DENSITY FUNCTIONAL THEORY;

EID: 77949430440     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9105663     Document Type: Article

References (34)

1. Mills, P.; Jentz, D.; Trenary, M. J. Mol. Catal. A 1998, 131, 209.
2. Jensen, P.; Bunker, P. R. Computational molecular spectroscopy; John Wiley & Sons Ltd: England, 2000.
3. Handy, N. C.; Carter, S.; Colwell, S. M. Mol. Phys. 1999, 96, 477.
4. Gatti, F.; Lung, C.; Leforestier, C.; Chapuisat, X. J. Chem. Phys. 1999, 111, 7236.
5. Luckhaus, D. J. Chem. Phys. 2000, 113, 1329.
6. Rajamäki, T.; Miani, A.; Halonen, L. J. Chem. Phys. 2003, 118, 6358.
7. Salmi, T.; Hänninen, V.; Garden, A. L.; Kjaergaard, H. G.; Tennyson, J.; Halonen, L. J. Phys. Chem. A 2008, 112, 6305.
8. Salmi, T.; Kjaergaard, H. G.; Halonen, L. J. Phys. Chem. A 2009, 113, 9124.
9. Sälli, E.; Jalkanen, J.-P.; Laasonen, K.; Halonen, L. Mol. Phys. 2007, 105, 1271.
10. Kurten, T.; Biczysko, M.; Rajamäki, T.; Laasonen, K.; Halonen, L. J. Phys. Chem. B 2005, 109, 8954.
11. Fisher, G. B.; Mitchell, G. E. J. Electron Spectrosc. Relat. Phenom. 1983, 29, 253
12. Xu, Z.; Hanley, L.; Yates, J. T., Jr. J. Chem. Phys. 1992, 96, 1621.
13. Netzer, F. P.; Madey, T. E. Phys. Rev. Lett. 1981, 47, 928.
14. Netzer, F. P.; Madey, T. E. Surf. Sci. 1982, 119, 422.
15. Dresser, M. J.; Lanzillotto, A.-M.; Alvey, M. D.; Yates, J. T., Jr. Surf. Sci. 1987, 191, 1.
16. Madey, T. E.; Houston, J. E.; Seabury, C. W.; Rhodin, T. N. J. Vac. Sci. Technol. 1981, 18, 476.
17. Seabury, C. W.; Rhodin, T. N.; Purtell, R. J.; Merrill, R. P. Surf. Sci. 1980, 93, 117.
18. Schindler, K.-M.; Fritzsche, V.; Asensio, M. C.; Gardner, P.; Ricken, D. E.; Robinson, A. W.; Bradshaw, A. M.; Woodruff, D. P.; Conesa, J. C.; Conzalez-Elipe, A. R. Phys. Rev. B 1992, 46, 4836.
19. Bozso, F.; Arias, J. M.; Hanharan, C P.; Yates, J. T., Jr.; Metiu, H.; Martin, R. M. Surf. Sci. 1984, 138, 488.
20. Kang, W. M.; Li, C. H.; Tong, S. Y.; Seabury, C. W.; Jacobi, K.; Rhodin, T. N.; Purtell, R. J.; Merrill, R. P. Phys. Rev. Lett. 1981, 47, 931.
21. Chattopadhyay, A.; Yang, H.; Whitten, J. L. J. Phys. Chem. 1990, 94, 6379.
22. Redondo, A.; Zeiri, Y.; Low, J. J.; Goddard, W. A., III. J. Chem. Phys. 1983, 79, 6410.
23. Sexton, B. A.; Mittchell, G. E. Surf. Sci. 1980, 99, 523.
24. Pesonen, J.; Miani, A.; Halonen, L. J. Chem. Phys. 2001, 115, 1243.
25. Pesonen, J. Application of geometric algebra to theoretical molecular spectroscopy. Ph.D. Thesis, Yliopistopaino, Helsinki, 2001.
26. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
27. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
28. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
29. Niemantsverdriet, J. W. Spectroscopy in catalysis - An introduction; WILEY-VCH Verlag GmbH&Co. KGaA: Weinheim, Germany, 2007.
30. Dahl, J. P.; Springborg, M. J. Chem. Phys. 1988, 58, 4535.
31. Zou, S.; Bowman, J. M.; Brown, A. J. Chem. Phys. 2003, 118, 10012.
32. Martin, J. M. L.; Lee, T. J.; Taylor, P. R. J. Chem. Phys. 1992, 97, 8361.
33. Hedberg, L.; Mills, I. M. J. Mol. Spectrosc. 1993, 160, 117.
34. Spirko, V. J. Mol. Spectrosc. 1983, 101, 30.