A pairwise and two many-body models for water: Influence of nonpairwise effects upon the stability and geometry of (H2O)n cyclic (n=3-6) and cagelike (n=6-20) clusters

Journal of Chemical Physics

Volumn 107, Issue 21, 1997, Pages 9105-9116

  Masella, Michel ^a   Flament, Jean Pierre ^b  

^a ECOLE POLYTECHNIQUE   (France)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000034346     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475202     Document Type: Article

References (55)

1. H. Kistenmacher, G. C. Lie, H. Popkie, and E. Clementi, J. Chem. Phys. 61, 546 (1974); P. Habitz, P. Bagus, P. Siegbahn, and E. Clementi, Int. J. Quantum Chem. 23, 1803 (1983); U. Niesar, G. Corongiu, M. Huang, M. Dupuis, and E. Clementi, Int. J. Quantum Chem. Symp. 23, 421 (1989).
2. H. Kistenmacher, G. C. Lie, H. Popkie, and E. Clementi, J. Chem. Phys. 61, 546 (1974); P. Habitz, P. Bagus, P. Siegbahn, and E. Clementi, Int. J. Quantum Chem. 23, 1803 (1983); U. Niesar, G. Corongiu, M. Huang, M. Dupuis, and E. Clementi, Int. J. Quantum Chem. Symp. 23, 421 (1989).
3. H. Kistenmacher, G. C. Lie, H. Popkie, and E. Clementi, J. Chem. Phys. 61, 546 (1974); P. Habitz, P. Bagus, P. Siegbahn, and E. Clementi, Int. J. Quantum Chem. 23, 1803 (1983); U. Niesar, G. Corongiu, M. Huang, M. Dupuis, and E. Clementi, Int. J. Quantum Chem. Symp. 23, 421 (1989).
4. S. S. Xantheas, J. Chem. Phys. 100, 7523 (1994).
5. C. E. Dykstra, J. Chem. Phys. 91, 6472 (1989).
6. P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 3, 563 (1989).
7. J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990).
8. Z. B. Güvenc and M. A. Anderson, Z. Phys. D 36, 171 (1996).
9. G. Chalasinski, M. M. Szczesniak, P. Cieplak, and S. Scheiner, J. Chem. Phys. 94, 2873 (1991).
10. J. K. Gregory and D. C. Clary, J. Chem. Phys. 103, 8924 (1995).
11. C. Millot and A. J. Stone, Mol. Phys. 77, 439 (1992).
12. K. Liu, M. G. Brown, C. Carter, R. J. Saykally, J. K. Gregory, and D. C. Clary, Nature (London) 381, 501 (1996).
13. B. J. Smith, D. J. Swanton, J. A. Pople, and H. F. Schaefer III, J. Chem. Phys. 92, 1240 (1990).
14. R. N. Barnett and U. Landman, Phys. Rev. B 48, 2081 (1993).
15. J. Ortega, J. P. Lewis, and O. F. Sankey, Phys. Rev. B 50, 10 516 (1994).
16. K. Honda and K. Kato, Chem. Phys. Lett. 229, 65 (1994).
17. J. H. Lii and N. L. Allinger, J. Phys. Org. Chem. 7, 591 (1994).
18. O. Mò, M. Yanez, and J. Elguero, J. Chem. Phys. 97, 6628 (1992).
19. M. Masella, J-M. Lefour, and J-P. Flament, Bull. Soc. Chem. Fr. 132, 224 (1995); M. Masella, J-M. Lefour, and J-P. Flament, ibid. 133, 405 (1996); this first model, where polarization effects were neglected, directly evaluates the water association enthalpy. Despite the approximations used, the model gives fairly good results in describing the minimum energy structures of water clusters from 2 to 20 molecules.
20. M. Masella, J-M. Lefour, and J-P. Flament, Bull. Soc. Chem. Fr. 132, 224 (1995); M. Masella, J-M. Lefour, and J-P. Flament, ibid. 133, 405 (1996); this first model, where polarization effects were neglected, directly evaluates the water association enthalpy. Despite the approximations used, the model gives fairly good results in describing the minimum energy structures of water clusters from 2 to 20 molecules.
21. D. J. Feller, J. Chem. Phys. 96, 6104 (1992).
22. M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996).
23. E. M. Mas and Szalewicz, J. Chem. Phys. 104, 7606 (1996).
24. W. Klopper, M. Schütz, and H. Lüthi, J. Chem. Phys. 103, 1085 (1995).
25. W. Klopper, M. Schütz, and H. Lüthi, J. Chem. Phys. 103, 6114 (1995).
26. J. E. Fowler and H. F. Schaeffer III, J. Am. Chem. Soc. 117, 446 (1995).
27. S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996).
28. 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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.
29. C. A. Coulson, Res. Appl. Ind. 10, 149 (1957).
30. J. H. Jensen and M. S. Gordon, J. Phys. Chem. 99, 8091 (1995).
31. M. S. Gordon and J. H. Jensen, Acc. Chem. Res. 29, 536 (1996).
32. B. F. King and F. Weinhold, J. Chem. Phys. 103, 333 (1995).
33. L. Ojamäe and K. Hermannsson, J. Phys. Chem. 98, 4271 (1994).
34. F. J. Vesely, J. Comput. Phys. 24, 361 (1977).
35. S. S. Batsanov, Refractrometry and Chemical Structure (Consultants Bureau, New York, 1961).
36. K. S. Kim, B. J. Mhin, U. Choi, and K. Lee, J. Chem. Phys. 97, 6649 (1992).
37. ;L. A. Curtiss, D. J. Frurip, and M. Blancher, J. Chem. Phys. 71, 2703 (1979).
38. J. Reimers, R. Watts, and M. Klein, Chem. Phys. 64, 95 (1982).
39. N. Pugliano and R. J. Saykally, Science 257, 1937 (1992).
40. K. Liu, J. G. Loeser, M. J. Elrod, B. C. Host, J. A. Rzepiela, N. Pugliano, and R. J. Saykally, J. Am. Chem. Soc. 116, 3507 (1994); J. D. Cruzan, L. B. Braly, K. Liu, M. G. Brown, J. G. Loeser, and R. J. Saykally, Science 271, 59 (1996); K. Liu, J. D. Cruzan, and R. J. Saykally, ibid. 271, 929 (1996).
41. K. Liu, J. G. Loeser, M. J. Elrod, B. C. Host, J. A. Rzepiela, N. Pugliano, and R. J. Saykally, J. Am. Chem. Soc. 116, 3507 (1994); J. D. Cruzan, L. B. Braly, K. Liu, M. G. Brown, J. G. Loeser, and R. J. Saykally, Science 271, 59 (1996); K. Liu, J. D. Cruzan, and R. J. Saykally, ibid. 271, 929 (1996).
42. K. Liu, J. G. Loeser, M. J. Elrod, B. C. Host, J. A. Rzepiela, N. Pugliano, and R. J. Saykally, J. Am. Chem. Soc. 116, 3507 (1994); J. D. Cruzan, L. B. Braly, K. Liu, M. G. Brown, J. G. Loeser, and R. J. Saykally, Science 271, 59 (1996); K. Liu, J. D. Cruzan, and R. J. Saykally, ibid. 271, 929 (1996).
43. S. S. Xantheas and T. H. Dunning, Jr., J. Chem. Phys. 99, 8774 (1993).
44. K. Liu, M. G. Brown, J. D. Cruzan, and R. J. Saykally, Science 271, 62 (1996).
45. The difference in BE for the cyclic trimer and tetramer obtained by Xantheas (Ref. 2) between the HF and MP2 level (with an aug-cc-pVDZ basis set) is about 40%-50% in favor of the MP2 level. Therefore, the TCPE estimate should agree with ab initio calculations at the MP2 level.
46. C. J. Tsai and K. D. Jordan, Chem. Phys. Lett. 213, 181 (1993).
47. K. Kim, K. D. Jordan, and T. S. Zwier, J. Am. Chem. Soc. 116, 11 568 (1994).
48. B. J. Mhin, J. Kim, S. Lee, J. Y. Lee, and K. S. Kim, J. Chem. Phys. 100, 4484 (1994).
49. S. Wei, Z. Shi, and A. W. Castleman. Jr., J. Chem. Phys. 94, 3268 (1991).
50. R. Kelterbaum and E. Kochanski, J. Phys. Chem. 99, 12493 (1995).
51. W. F. Kuh and M. S. Lehman, J. Phys. Chem. 87, 4312 (1983).
52. A. C. Belch and S. A. Rice, J. Chem. Phys. 86, 5676 (1987).
53. S. W. Benson and E. D. Siebert, J. Am. Chem. Soc. 114, 4269 (1992).
54. A. H. Narten, W. E. Thiessen, and L. Blum, Science 217, 1033 (1982).
55. (Unpublished results).