Theoretical study of the OH-(H2O)2 system: Nature and importance of three-body interactions

Journal of Chemical Physics

Volumn 109, Issue 17, 1998, Pages 7157-7168

  Turki, Naima ^a,b   Milet, Anne ^a   Rahmouni, Ali ^c   Ouamerali, Ourida ^b   Moszynski, Robert ^a   Kochanski, Elise ^a,d   Wormer, Paul E S ^e  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b UNIVERSITY OF SCIENCES AND TECHNOLOGY HOUARI BOUMEDIENE   (Algeria)

^c Laboratoire de Chimie Théorique   (Algeria)

^d UNIVERSITY OF WARSAW   (Poland)

^e RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001627449     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477353     Document Type: Article

References (68)

1. H. S. Frank and W.-W. Wen, Discuss. Faraday Soc. 24, 133 (1957).
2. G. Némethy and H. Scheraga, J. Chem. Phys. 36, 3382 (1962).
3. R. Kelterbaum, N. Turki, A. Rahmouni, and E. Kochanski, J. Mol. Struct.: THEOCHEM 314, 191 (1994).
4. R. Kelterbaum and E. Kochanski, J. Mol. Struct.: THEOCHEM 371, 205 (1996).
5. J. Del Bene and J. A. Pople, Chem. Phys. Lett. 4, 426 (1969);
6. J. Chem. Phys. 52, 4858 (1970).
7. D. Hankins, J. W. Moskowitz, and F. H. Stillinger, Chem. Phys. Lett. 4, 527 (1970);
8. J. Chem. Phys. 53, 4544 (1970);
9. 59, 995 (1973).
10. W. P. Kraemer and G. H. F. Diercksen, Theor. Chim. Acta 23, 393 (1972).
11. E. Kochanski, R. Kelterbaum, S. Klein, M.-M. Rohmer, and A. Rahmouni, Adv. Quantum Chem. 28, 273 (1997).
12. E. Kochanski, Chem. Phys. Lett. 100, 143 (1987).
13. E. Kochanski and R. Kelterbaum, J. Phys. Chem. 99, 12493 (1995).
14. I. Ortega-Blake, O. Novaro, A. Les, and S. Rybak, J. Chem. Phys. 76, 5405 (1982).
15. I. Ortega-Blake, J. Hernandez, and O. Novaro, J. Chem. Phys. 81, 1894 (1984).
16. L. A. Curtiss, J. W. Halley, and J. Hautman, Chem. Phys. 133, 89 (1989).
17. L. A. Curtiss and R. Jurgens, J. Phys. Chem. 94, 5509 (1990).
18. M. Tuckermann, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
19. M. Tuckermann, K. Laasonen, M. Sprik, and M. Parrinello, J. Chem. Phys. 103, 150 (1995).
20. R. S. Narcisi, A. D. Bailey, L. Della Lucca, C. Sherman, and D. M. Thomas, J. Atmos. Terr. Phys. 33, 1147 (1971).
21. R. Arnold, J. Kissel, D. Krankowsky, H. Weider, and J. Zahringer, J. Atmos. Terr. Phys. 33, 1169 (1971).
22. F. C. Fehsenfeld and E. E. Ferguson, J. Chem. Phys. 61, 3181 (1974).
23. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 (1933).
24. M. de Paz, S. Ehrenson, and L. Friedman, J. Chem. Phys. 52, 3362 (1970).
25. M. D. Newton and S. Ehrenson, J. Am. Chem. Soc. 93, 4971 (1971).
26. F. H. Stillinger and C. W. David, J. Chem. Phys. 69, 1473 (1978).
27. M. M. Probst and B. M. Rode, J. Mol. Struct. 88, 91 (1982).
28. A. M. Sapse, L. Osorio, and G. Snyder, Int. J. Quantum Chem. 26, 223 (1974).
29. E. A. Hillenbrand and S. Scheiner, J. Am. Chem. Soc. 106, 6266 (1984).
30. K. Ohta and K. Morokuma, J. Phys. Chem. 89, 5845 (1985).
31. Y. Guissani, B. Guillot, and S. Bratos, J. Chem. Phys. 88, 5850 (1988).
32. J. Waite and M. G. Papadopoulos, Z. Naturforsch. Teil A 43, 253 (1988).
33. A. R. Grimm, G. B. Bacskay, and A. D. J. Haymet, Mol. Phys. 86, 369 (1995).
34. S. S. Xantheas, J. Am. Chem. Soc. 117, 10373 (1995).
35. G. Corongiu, R. Kelterbaum, and E. Kochanski, J. Phys. Chem. 99, 8038 (1995).
36. G. Andaloro, M. A. Palazzo, M. Migliore, and S. L. Fornili, Chem. Phys. Lett. 149, 201 (1988).
37. M. Meot-Ner (Mautner) and C. V. Speller, J. Phys. Chem. 90, 6616 (1986).
38. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
39. E. Kochanski, in Intermolecular Forces, The Jerusalem Symposium on Quantum Chemistry and Biochemistry, edited by B. Pullman (Reidel, Dordrecht, 1981), Vol. 14, p. 15.
40. M. Dreyfus and A. Pullman, Theor. Chim. Acta 19, 20 (1970).
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision B.2, Gaussian, Inc., Pittsburgh PA, 1995.
42. R. Moszynski, P. E. S. Wormer, B. Jeziorski, and A. van der Avoird, J. Chem. Phys. 103, 8058 (1995);
43. 107, 672 (1997).
44. V. Lotrich and K. Szalewicz, J. Chem. Phys. 106, 9668 (1997).
45. F. B. van Duijneveldt, Thesis, Utrecht, The Netherlands, 1969.
46. B. Jeziorski, M. Bulski, and L. Piela, Int. J. Quantum Chem. 10, 281 (1976).
47. R. Moszynski, P. E. S. Wormer, T. G. A. Heijmen, and A. van der Avoird, J. Chem. Phys. 108, 579 (1998).
48. A. Milet et al. (to be published)
49. T. Korona, R. Moszynski, and B. Jeziorski, J. Chem. Phys. 105, 8178 (1996).
50. P. E. S. Wormer and R. Moszynski, SAPT3 package (Nijmegen, 1996).
51. G. Chalasinski, M. M. Szczesniak, and S. M. Cybulski, J. Chem. Phys. 92, 2481 (1990);
52. G. Chalasinski, M. M. Szczesniak, and R. A. Kendall, 101, 8860 (1994).
53. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 94, 1723 (1994).
54. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989);
55. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, 96, 6796 (1992).
56. The figures have been drawn by using the MOLDEN package. MOLDEN was written by G. Schaftenaar, CAOS/CAMM Center Nijmegen, The Netherlands, 1991.
57. Interatomic Distances, The Chemical Society of London, Special Publication No. 11, 1958;
58. Supplement, Special Publication No. 18, 1965.
59. J. C. Owrutsky, N. H. Rosenbaum, L. M. Tack, and R. J. Saykally, J. Chem. Phys. 83, 5338 (1986).
60. Y. Kazi Aouel, Thèse de Magister, University of Tlemcen, Algeria, 1997.
61. H. L. Friedman and C. V. Krishnan, in Water: A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972), Vol. 3, p. 58;
62. L. M. Branscomb, Phys. Rev. 148, 11 (1966).
63. O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 64, 2314 (1976).
64. A. Milet, T. Korona, R. Moszynski, and E. Kochanski, J. Chem. Phys. (submitted).
65. A. Ernesti and J. M. Hutson, Faraday Discuss. Chem. Soc. 97, 119 (1994);
66. Phys. Rev. A 51, 239 (1995).
67. K. Szalewicz and B. Jeziorski, J. Chem. Phys. 109, 1198 (1998).
68. R. Kelterbaum, N. Turki, A. Rahmouni, and E. Kochanski, J. Chem. Phys. 100, 1589 (1994).