The 2-naphthol- water2 cluster: Two competing types of hydrogen-bonding arrangements

Journal of Chemical Physics

Volumn 129, Issue 3, 2008, Pages

  Schemmel, Dominik ^a   Schütz, Martin ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

2 NAPHTHOLS; ENERGY SURFACES;

PHENOLS;

EID: 47849092338     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2952271     Document Type: Article

References (31)

1. D. Schemmel and M. Schütz, J. Chem. Phys. 0021-9606 10.1063/1.2794037 127, 174304 (2007).
2. S. Salman, Org. Magn. Reson. 0030-4921 10.1002/mrc.1270220608 22, 385 (1984).
3. J. M. Hollas and M. Z. bin Hussein, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(88)90137-3 127, 497 (1988).
4. J. Johnson, K. Jordan, D. Plusquellic, and D. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.459059 93, 2258 (1990).
5. T. Ebata, K. Kouyama, and N. Mikami, J. Chem. Phys. 0021-9606 10.1063/1.1596831 119, 2947 (2003).
6. K. Kouyama, M. Miyazaki, N. Mikami, and T. Ebata, J. Chem. Phys. 0021-9606 10.1063/1.2162164 124, 054315 (2006).
7. T. Droz, R. Knochenmuss, and S. Leutwyler, J. Chem. Phys. 0021-9606 10.1063/1.458693 93, 4520 (1990).
8. M. Schütz, T. Bürgi, S. Leutwyler, and T. Fischer, J. Chem. Phys. 0021-9606 10.1063/1.465316 99, 1469 (1993).
9. S. Leutwyler, T. Bürgi, M. Schütz, and A. Taylor, Faraday Discuss. 0301-7249 10.1039/fd9949700285 97, 285 (1994).
10. A. Weller, Prog. React. Kinet. 0079-6743 5, 273 (1970).
11. D. Plusquellic, X. -Q. Tan, and D. Pratt, J. Chem. Phys. 0021-9606 10.1063/1.462354 96, 8026 (1992).
12. Y. Matsumoto, T. Ebata, and N. Mikami, J. Chem. Phys. 0021-9606 10.1063/1.477272 109, 6303 (1998).
13. Y. Matsumoto, T. Ebata, and N. Mikami, J. Phys. Chem. A 1089-5639 10.1021/jp010653h 105, 5727 (2001).
14. T. Niehaus, J. Chem. Phys. 0021-9606 10.1063/1.2428289 126, 034303 (2007).
15. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)00841-Q 243, 409 (1995).
16. C. Hättig, J. Chem. Phys. 0021-9606 10.1063/1.1564061 118, 7751 (2003).
17. A. Köhn and C. Hättig, J. Chem. Phys. 0021-9606 10.1063/1.1597635 119, 5021 (2003).
18. C. Hättig and A. Köhn, J. Chem. Phys. 0021-9606 10.1063/1.1506918 117, 6939 (2002).
19. D. Kats, T. Korona, and M. Schütz, J. Chem. Phys. 0021-9606 10.1063/1.2339021 125, 104106 (2006).
20. D. Kats, T. Korona, and M. Schütz, J. Chem. Phys. 0021-9606 10.1063/1.2755778 127, 064107 (2007).
21. H. -J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO, Version 2006.4, a package of ab initio programs 2008, see http://www.molpro.net
22. M. Schütz, G. Rauhut, and H. -J. Werner, J. Phys. Chem. A 1089-5639 10.1021/jp981168y 102, 5997 (1998).
23. R. A. Mata and H. -J. Werner, Mol. Phys. 0026-8976 10.1080/ 00268970701628209 105, 2753 (2007).
24. T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by, H. F. Schaefer III, (Plenum, New York, 1977), Vol. 2.
25. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992).
26. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 0021-9606 10.1063/1.1445115 116, 3175 (2002).
27. S. F. Boys and F. Bernardi, Mol. Phys. 0026-8976 10.1080/ 00268977000101561 19, 553 (1970).
28. M. Schütz, T. Bürgi, S. Leutwyler, and T. Fischer, J. Chem. Phys. 0021-9606 10.1063/1.464055 98, 3763 (1993).
29. T. Bürgi, M. Schütz, and S. Leutwyler, J. Chem. Phys. 0021-9606 10.1063/1.470416 103, 6350 (1995).
30. M. Schütz, T. Bürgi, S. Leutwyler, and H. Bürgi, J. Chem. Phys. 0021-9606 10.1063/1.465991 99, 5228 (1993).
31. M. Schütz, H. -J. Werner, R. Lindh, and F. Manby, J. Chem. Phys. 0021-9606 10.1063/1.1760747 121, 737 (2004).