High-level ab initio calculations for the four low-lying families of minima of (H 2O) 20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

Journal of Chemical Physics

Volumn 121, Issue 6, 2004, Pages 2655-2663

  Fanourgakis, George S ^a   Aprà, Edoardo ^a   Xantheas, Sotiris S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER BINDING ENERGIES; COMPLETE BASIS SET (CBS); PHOTOEMISSION SPECTROSCOPY (PES); TRIMETHYLAMINE;

BINDING ENERGY; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; GENETIC ALGORITHMS; HYDROGEN BONDS; ION BOMBARDMENT; MATHEMATICAL MODELS; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; PHOTOEMISSION; PHOTOIONIZATION;

ISOMERS;

EID: 4344583474     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1767519     Document Type: Article

References (79)

1. C. Millot and A. Stone, Mol. Phys. 77, 439 (1992); C. Millot, J. C. Soetens, M. T. C. Martins Costa, M. P. Hodges, and A. J. Stone, J. Phys. Chem. A 102, 754 (1998); R. S. Fellers, C. Leforestier, L. B. Braly, M. G. Brown, and R. J. Saykally, Science 284, 945 (1999).
2. C. Millot and A. Stone, Mol. Phys. 77, 439 (1992); C. Millot, J. C. Soetens, M. T. C. Martins Costa, M. P. Hodges, and A. J. Stone, J. Phys. Chem. A 102, 754 (1998); R. S. Fellers, C. Leforestier, L. B. Braly, M. G. Brown, and R. J. Saykally, Science 284, 945 (1999).
3. C. Millot and A. Stone, Mol. Phys. 77, 439 (1992); C. Millot, J. C. Soetens, M. T. C. Martins Costa, M. P. Hodges, and A. J. Stone, J. Phys. Chem. A 102, 754 (1998); R. S. Fellers, C. Leforestier, L. B. Braly, M. G. Brown, and R. J. Saykally, Science 284, 945 (1999).
4. C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
5. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1500 (2002).
6. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 5115 (2002).
7. P. Ren and J. W. Ponder, J. Phys. Chem. B 107, 5933 (2003).
8. E. M. Mas, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 118, 4386 (2003); E. M. Mas, R. Bukowski, and K. Szalewicz, ibid. 118, 4404 (2003).
9. E. M. Mas, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 118, 4386 (2003); E. M. Mas, R. Bukowski, and K. Szalewicz, ibid. 118, 4404 (2003).
10. L. A. Curtiss, D. J. Frurip, and M. Blander, J. Chem. Phys. 71, 2703 (1979).
11. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. 116, 1493 (2002).
12. S. S. Xantheas and E. Aprà, J. Chem. Phys. 120, 823 (2004).
13. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
14. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982); K. Ragha-vachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989); J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
15. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982); K. Ragha-vachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989); J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
16. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982); K. Ragha-vachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989); J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
17. I. M. B. Nielsen, E. T. Seidl, and C. L. Janssen, J. Chem. Phys. 110, 9435 (1999).
18. D. J. Wales and M. P. Hodges, Chem. Phys. Lett. 286, 65 (1998).
19. J. Q. Searcy and J. B. Fenn, J. Chem. Phys. 61, 5282 (1974); R. J. Beuhler and L. Friedman, ibid. 77, 2549 (1982).
20. J. Q. Searcy and J. B. Fenn, J. Chem. Phys. 61, 5282 (1974); R. J. Beuhler and L. Friedman, ibid. 77, 2549 (1982).
21. H. Haberland, in Electronic and Atomic Collisions, edited by J. Eichler, I. V. Hertel, and N. Stolterfoht (Elsevier, New York, 1984), p. 597.
22. S. S. Lin, Rev. Sci. Instrum. 44, 516 (1973); V. Herman, B. D. Kay, and A. W. Castleman, Jr., Chem. Phys. 72, 2031 (1982); A. J. Stace and C. Moore, Chem. Phys. Lett. 96, 80 (1983).
23. S. S. Lin, Rev. Sci. Instrum. 44, 516 (1973); V. Herman, B. D. Kay, and A. W. Castleman, Jr., Chem. Phys. 72, 2031 (1982); A. J. Stace and C. Moore, Chem. Phys. Lett. 96, 80 (1983).
24. S. S. Lin, Rev. Sci. Instrum. 44, 516 (1973); V. Herman, B. D. Kay, and A. W. Castleman, Jr., Chem. Phys. 72, 2031 (1982); A. J. Stace and C. Moore, Chem. Phys. Lett. 96, 80 (1983).
25. U. Nagashima, H. Shinohara, and H. Tanake, J. Chem. Phys. 84, 209 (1986).
26. X. Yang and A. W. Castleman, J. Am. Chem. Soc. 111, 6845 (1989).
27. T. Schindler, C. Berg, G. Niedner-Schatteburg, and V. E. Bondybey, Chem. Phys. Lett. 250, 301 (1996); G. Niedner-Schatteburg and V. E. Bondybey, Chem. Rev. (Washington, D.C.) 100, 4059 (2000).
28. T. Schindler, C. Berg, G. Niedner-Schatteburg, and V. E. Bondybey, Chem. Phys. Lett. 250, 301 (1996); G. Niedner-Schatteburg and V. E. Bondybey, Chem. Rev. (Washington, D.C.) 100, 4059 (2000).
29. J. L. Kassner, Jr. and D. E. Hagen, J. Chem. Phys. 64, 1860 (1976).
30. P. M. Holland and A. W. Castleman, Jr., J. Chem. Phys. 72, 5984 (1980); S. Wei, Z. Shi, and A. W. Castleman, Jr., J. Cham. Soc., Chem. Commun. 94, 3268 (1991).
31. P. M. Holland and A. W. Castleman, Jr., J. Chem. Phys. 72, 5984 (1980); S. Wei, Z. Shi, and A. W. Castleman, Jr., J. Cham. Soc., Chem. Commun. 94, 3268 (1991).
32. D. J. Wales and H. A. Scheraga, Science 285, 1368 (1999).
33. P. V. Hobbs, Ice Physics (Clarendon, Oxford, 1974); V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999).
34. P. V. Hobbs, Ice Physics (Clarendon, Oxford, 1974); V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999).
35. S. McDonald, L. Ojamäe, and S. J. Singer, J. Phys. Chem. 102, 2824 (1998); J.-L. Kuo, J. V. Coe, and S. J. Singer, J. Chem. Phys. 114, 2527 (2001).
36. S. McDonald, L. Ojamäe, and S. J. Singer, J. Phys. Chem. 102, 2824 (1998); J.-L. Kuo, J. V. Coe, and S. J. Singer, J. Chem. Phys. 114, 2527 (2001).
37. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 5208 (1993).
38. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
39. Z. Li and H. A. Sheraga, Proc. Natl. Acad. Sci. U.S.A. 84, 6611 (1987).
40. C. Millot, J.-C. Soetens, M. T. C. Martins Costa, M. P. Hodges, and A. J. Stone, J. Phys. Chem. A 102, 54 (1998).
41. P. Nigra and S. Kais, Chem. Phys. Lett. 305, 433 (1999).
42. O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 64, 1351 (1976); U. Niesar, G. Corongiu, E. Clementi, G. Kneller, and D. Bhattacharaya, J. Phys. Chem. 94, 7949 (1990).
43. O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 64, 1351 (1976); U. Niesar, G. Corongiu, E. Clementi, G. Kneller, and D. Bhattacharaya, J. Phys. Chem. 94, 7949 (1990).
44. F. Stillinger and A. Rahman, J. Chem. Phys. 68, 666 (1978).
45. B. Hartke, Phys. Chem. Chem. Phys. 5, 275 (2003).
46. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
47. H. Kabrede and R. Hentschke, J. Phys. Chem. B 107, 3914 (2003).
48. J. W. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); L. X. Dang, J. E. Rice, J. W. Caldwell, and P. Kollman, J. Am. Chem. Soc. 113, 2481 (1991).
49. J. W. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990); L. X. Dang, J. E. Rice, J. W. Caldwell, and P. Kollman, J. Am. Chem. Soc. 113, 2481 (1991).
50. L. S. Sremaniak, L. Perera, and M. L. Berkowitz, J. Chem. Phys. 105, 3715 (1996).
51. J. K. Kazimirski and V. Buch, J. Phys. Chem. A 107, 9762 (2003).
52. A. Khan, J. Phys. Chem. 99, 12450 (1995).
53. K. Laasonen and M. L. Klein, J. Phys. Chem. 98, 10079 (1994).
54. C. Lee, H. Chen, and G. Fitzgerald, J. Chem. Phys. 102, 1266 (1995).
55. P. N. Day, R. Pachter, M. S. Gordon, and G. N. Merrill, J. Chem. Phys. 112, 2063 (1999).
56. H. H. Jensen, P. N. Day, M. S. Gordon, H. Basch, D. Cohen, D. R. Garmer, M. Kraus, and W. J. Stevens, in Modeling the Hydrogen Bond, American Chemical Society Symposium Series Vol. 569, edited by D. A. Smith (American Chemical Society, Chicago, IL, 1994), pp. 139-151; P. N. Day et al., J. Chem. Phys. 105, 1968 (1996); W. Chen and M. S Gordon, ibid. 105, 11081 (1996).
57. H. H. Jensen, P. N. Day, M. S. Gordon, H. Basch, D. Cohen, D. R. Garmer, M. Kraus, and W. J. Stevens, in Modeling the Hydrogen Bond, American Chemical Society Symposium Series Vol. 569, edited by D. A. Smith (American Chemical Society, Chicago, IL, 1994), pp. 139-151; P. N. Day et al., J. Chem. Phys. 105, 1968 (1996); W. Chen and M. S Gordon, ibid. 105, 11081 (1996).
58. H. H. Jensen, P. N. Day, M. S. Gordon, H. Basch, D. Cohen, D. R. Garmer, M. Kraus, and W. J. Stevens, in Modeling the Hydrogen Bond, American Chemical Society Symposium Series Vol. 569, edited by D. A. Smith (American Chemical Society, Chicago, IL, 1994), pp. 139-151; P. N. Day et al., J. Chem. Phys. 105, 1968 (1996); W. Chen and M. S Gordon, ibid. 105, 11081 (1996).
59. S. S. Xantheas, J. Chem. Phys. 100, 7523 (1994).
60. D. Feller, J. Chem. Phys. 96, 6104 (1992).
61. S. Maheshwary, N. Patel, N. Sathyamurthy, A. D. Kulkarni, and S. Gadre, J. Phys. Chem. A 105, 10525 (2001).
62. For all calculations with the AMOEBA potential the TINKER has been used: J. W. Ponder, TINKER Software Tools for Molecular Design, version 1.9 (Washington University School of Medicine, Saint Louis, MO, 2001).
63. B. T. Thole, Chem. Phys. 59, 341 (1981).
64. G. S. Fanourgakis, E. Aprà, and S. S. Xantheas, J. Chem. Phys. (to be published).
65. The Cambridge Cluster Database http://www-wales.ch.cam.ac.uk/CCD.html
66. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
67. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
68. C. F. Bunge, Theor. Chim. Acta 16, 126 (1970); V. Termath, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 94, 2002 (1991); W. Klopper, Ibid. 102, 6168 (1995).
69. C. F. Bunge, Theor. Chim. Acta 16, 126 (1970); V. Termath, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 94, 2002 (1991); W. Klopper, Ibid. 102, 6168 (1995).
70. C. F. Bunge, Theor. Chim. Acta 16, 126 (1970); V. Termath, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 94, 2002 (1991); W. Klopper, Ibid. 102, 6168 (1995).
71. D. Feller, J. Chem. Phys. 96, 6104 (1992); S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 18 (1993); A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys. 106, 8718 (1997).
72. D. Feller, J. Chem. Phys. 96, 6104 (1992); S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 18 (1993); A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys. 106, 8718 (1997).
73. D. Feller, J. Chem. Phys. 96, 6104 (1992); S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 18 (1993); A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys. 106, 8718 (1997).
74. R. A. Kendall, E. Aprà, D. E. Bernholdt et al. Comput. Phys. Commun. 128, 260 (2000); High Performance Computational Chemistry Group, NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.5 (Pacific Northwest National Laboratory, Richland, Washington, 2003).
75. R. A. Kendall, E. Aprà, D. E. Bernholdt et al. Comput. Phys. Commun. 128, 260 (2000); High Performance Computational Chemistry Group, NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.5 (Pacific Northwest National Laboratory, Richland, Washington, 2003).
76. For more information refer to http://www.pnl.gov/news/2002/computer.htm and http://www.emsl.pnl.gov/capabs/mscf/
77. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).
78. P. Pulay, S. Saebo, and K. Wolinski, Chem. Phys. Lett. 334, 543 (2001).
79. Q. Shi, S. D. Belair, J. S. Francisco, and S. Kais, Proc. Natl. Acad. Sci. U.S.A. 100, 9686 (2003).