Ultraviolet spectroscopy of water clusters: Excited electronic states and absorption line shapes of (H2O)n, n=2-6

Journal of Chemical Physics

Volumn 109, Issue 20, 1998, Pages 8747-8750

  Harvey, Jeremy N ^a   Jung, Joon O ^a   Gerber, R Benny ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; CALCULATIONS; ELECTRONIC DENSITY OF STATES; ELECTRONS; LIGHT ABSORPTION; MATHEMATICAL MODELS; MOLECULES; MONOMERS; SURFACES; WATER;

ABSORPTION LINE SHAPES; VIBRATIONAL SELF CONSISTENT FIELD; WATER CLUSTERS;

ULTRAVIOLET SPECTROSCOPY;

EID: 0032558909     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477542     Document Type: Article

References (31)

1. Z. Slanina, J. Atmos. Chem. 6, 185 (1988).
2. H. C. W. Tso, D. J. W. Geldart, and P. Chýlek, J. Chem. Phys. 108, 5319 (1998).
3. V. Vaida, unpublished work.
4. V. Ramanathan, B. Subasilar, G. J. Zhang, W. Conant, R. D. Cess, J. T. Kiehl, H. Grassl, and L. Shi, Science 267, 499 (1995).
5. K. Liu, J. D. Cruzan, and R. J. Saykally, Science 271, 929 (1996).
6. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 80, 2578 (1998).
7. D. Sabo, Z. Bacic, G. Stephan, and S. Leutwyler, Chem. Phys. Lett. 261, 318 (1996).
8. E. H. T. Olthof, A. van der Avoird, P. E. S. Wormer, K. Liu, and R. J. Saykally, J. Chem. Phys. 105, 8051 (1996).
9. J. K. Gregory and D. C. Clary, J. Phys. Chem. A 101, 6813 (1997).
10. For a review of photodissocation in weakly bound clusters, see, e.g., R. B. Gerber, A. B. McCoy, and A. Garcia-Vela, Annu. Rev. Phys. Chem. 45, 275 (1994).
11. M. van Hemert and A. van der Avoird, J. Chem. Phys. 71, 5310 (1979).
12. M. Ahmed, C. J. Apps, C. Hughes, and J. C. Whitehead, J. Phys. Chem. 98, 12530 (1994).
13. J. O. Jung and R. B. Gerber, J. Chem. Phys. 105, 10332 (1996).
14. V. Staemmler and A. Palma, Chem. Phys. 93, 63 (1985).
15. S. Klein, E. Kochanski, A. Strich, and A. J. Sadlej, Theor. Chim. Acta 94, 75 (1996).
16. A. Balková and R. J. Bartlett, J. Chem. Phys. 99, 7907 (1993).
17. R. M. Sosa, P. Gardiol, and O. N. Ventura, J. Mol. Struct. 297, 337 (1993).
18. G. C. Schatz, A. Papaioannou, L. A. Pederson, L. B. Harding, T. Hollebeek, T.-S. Ho, and H. Rabitz, J. Chem. Phys. 107, 2340 (1997).
19. V. Engel, V. Staemmler, R. L. Vander Wal, F. F. Crim, R. J. Sension, B. Hudson, P. Andresen, S. Hennig, K. Weide, and R. Schinke, J. Phys. Chem. 96, 3201 (1992).
20. R. Schinke, Photodissociation Dynamics (Cambridge University Press, Cambridge, 1993).
21. S. S. Xantheas and T. H. Dunning, Jr., J. Chem. Phys. 99, 8774 (1993).
22. M. Schütz, S. Brdarski, P.-O. Widmark, R. Lindh, and G. Karlström, J. Chem. Phys. 107, 4597 (1997).
23. A. Halkier, H. Koch, P. Jørgensen, O. Christiansen, I. M. B. Nielsen, and T. Helgaker, Theor. Chem. Acc. 97, 150 (1997).
24. M. P. Hodges, A. J. Stone, and S. S. Xantheas, J. Phys. Chem. A 101, 9163 (1997).
25. For "direct" dynamics in low-spin excited states such as those involved here, see I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
26. 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. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
27. H. Nakano, J. Chem. Phys. 99, 7983 (1993).
28. With this active space, the reference wave function is a low spin restricted open-shell Hartree-Fock wave function, and the overall method is in fact restricted open-shell second-order Møller-Plesset perturbation theory (ROMP2).
29. D. F. Coker and R. O. Watts, J. Phys. Chem. 91, 2513 (1987).
30. V. Engel, R. Schinke, and V. Staemmler, J. Chem. Phys. 88, 129 (1988).
31. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).