The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n=17-21 size regime

Journal of Chemical Physics

Volumn 122, Issue 19, 2005, Pages

  Lagutschenkov, Anita ^a   Fanourgakis, George S ^b   Niedner Schatteburg, Gereon ^a   Xantheas, Sotiris S ^b  

^a Rheinland Pfälzische Technische Universität Kaiserslautern Landau   (Germany)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GLOBAL MINIMIZATION; SPECTROSCOPIC SIGNATURES; STRUCTURAL STABILIZATION; STRUCTURAL TRANSITIONS;

DIMERS; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; EVOLUTIONARY ALGORITHMS; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; SPECTRUM ANALYSIS; THERMODYNAMICS;

WATER;

EID: 21444452155     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1899583     Document Type: Article

References (49)

1. B. Hartke, Phys. Chem. Chem. Phys. 5, 275 (2003).
2. B. Hartke, Eur. Phys. J. D 1434-6060 24, 57 (2003); B. Hartke, Angew. Chem., Int. Ed. 41, 1468 (2002).
3. B. Hartke, Eur. Phys. J. D 1434-6060 24, 57 (2003); B. Hartke, Angew. Chem., Int. Ed. 41, 1468 (2002).
4. D. M. Deaven and K.-M. Ho, Phys. Rev. Lett. 75, 288 (1995).
5. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
6. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.1447904 116, 5115 (2002); C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.1423942 116, 1500 (2002); C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
7. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.1447904 116, 5115 (2002); C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.1423942 116, 1500 (2002); C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
8. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.1447904 116, 5115 (2002); C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.1423942 116, 1500 (2002); C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
9. B. T. Thole, Chem. Phys. 59, 341 (1981).
10. S. S. Xantheas, J. Phys. Chem. 0022-3654 10.1021/jp960779s 100, 9703 (1996); O. M. Cabarcos, C. J. Weinheimer, J. M. Lisy, and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.478075 110, 5 (1999); H. E. Dorsett, R. O. Watts, and S. S. Xantheas, J. Phys. Chem. A 1089-5639 10.1021/jp984248a 103, 3351 (1999); P. Ayotte, S. B. Nielsen, G. H. Weddle, M. A. Johnson, and S. S. Xantheas, J. Phys. Chem. A 103, 10665 (1999).
11. S. S. Xantheas, J. Phys. Chem. 0022-3654 10.1021/jp960779s 100, 9703 (1996); O. M. Cabarcos, C. J. Weinheimer, J. M. Lisy, and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.478075 110, 5 (1999); H. E. Dorsett, R. O. Watts, and S. S. Xantheas, J. Phys. Chem. A 1089-5639 10.1021/jp984248a 103, 3351 (1999); P. Ayotte, S. B. Nielsen, G. H. Weddle, M. A. Johnson, and S. S. Xantheas, J. Phys. Chem. A 103, 10665 (1999).
12. S. S. Xantheas, J. Phys. Chem. 0022-3654 10.1021/jp960779s 100, 9703 (1996); O. M. Cabarcos, C. J. Weinheimer, J. M. Lisy, and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.478075 110, 5 (1999); H. E. Dorsett, R. O. Watts, and S. S. Xantheas, J. Phys. Chem. A 1089-5639 10.1021/jp984248a 103, 3351 (1999); P. Ayotte, S. B. Nielsen, G. H. Weddle, M. A. Johnson, and S. S. Xantheas, J. Phys. Chem. A 103, 10665 (1999).
13. S. S. Xantheas, J. Phys. Chem. 0022-3654 10.1021/jp960779s 100, 9703 (1996); O. M. Cabarcos, C. J. Weinheimer, J. M. Lisy, and S. S. Xantheas, J. Chem. Phys. 0021-9606 10.1063/1.478075 110, 5 (1999); H. E. Dorsett, R. O. Watts, and S. S. Xantheas, J. Phys. Chem. A 1089-5639 10.1021/jp984248a 103, 3351 (1999); P. Ayotte, S. B. Nielsen, G. H. Weddle, M. A. Johnson, and S. S. Xantheas, J. Phys. Chem. A 103, 10665 (1999).
14. C. Chaundari, Y. S. Wang, J. C. Jiang, Y. T. Lee, and H. C. Chang, Mol. Phys. 0026-8976 10.1080/00268970110046312 99, 1161 (2001); J. C. Jiang, Y. S. Wang, H. C. Chang, S. H. Lin, Y. T. Lee, G. Niedner-Schatteburg, and H. C. Chang, J. Am. Chem. Soc. 122, 1398 (2000).
15. C. Chaundari, Y. S. Wang, J. C. Jiang, Y. T. Lee, and H. C. Chang, Mol. Phys. 0026-8976 10.1080/00268970110046312 99, 1161 (2001); J. C. Jiang, Y. S. Wang, H. C. Chang, S. H. Lin, Y. T. Lee, G. Niedner-Schatteburg, and H. C. Chang, J. Am. Chem. Soc. 122, 1398 (2000).
16. R. N. Pribble and T. S. Zwier, Science 265, 75 (1994).
17. C. J. Gruenloh, J. R. Carney, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D. Jordan, Science 0036-8075 10.1126/science.276.5319.1678 276, 1678 (1997); S. Y. Fredericks, J. M. Pedulla, K. D. Jordan, and T. S. Zwier, Theor. Chem. Acc. 1432-881X 10.1007/s002140050203 96, 51 (1997); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, J. T. Wood III, and K. D. Jordan, J. Chem. Phys. 0021-9606 10.1063/1.477346 109, 6601 (1998); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, T. S. Zwier, J. T. Wood, and K. D. Jordan, J. Chem. Phys. 113, 2290 (2000).
18. C. J. Gruenloh, J. R. Carney, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D. Jordan, Science 0036-8075 10.1126/science.276.5319.1678 276, 1678 (1997); S. Y. Fredericks, J. M. Pedulla, K. D. Jordan, and T. S. Zwier, Theor. Chem. Acc. 1432-881X 10.1007/s002140050203 96, 51 (1997); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, J. T. Wood III, and K. D. Jordan, J. Chem. Phys. 0021-9606 10.1063/1.477346 109, 6601 (1998); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, T. S. Zwier, J. T. Wood, and K. D. Jordan, J. Chem. Phys. 113, 2290 (2000).
19. C. J. Gruenloh, J. R. Carney, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D. Jordan, Science 0036-8075 10.1126/science.276.5319.1678 276, 1678 (1997); S. Y. Fredericks, J. M. Pedulla, K. D. Jordan, and T. S. Zwier, Theor. Chem. Acc. 1432-881X 10.1007/s002140050203 96, 51 (1997); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, J. T. Wood III, and K. D. Jordan, J. Chem. Phys. 0021-9606 10.1063/1.477346 109, 6601 (1998); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, T. S. Zwier, J. T. Wood, and K. D. Jordan, J. Chem. Phys. 113, 2290 (2000).
20. C. J. Gruenloh, J. R. Carney, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D. Jordan, Science 0036-8075 10.1126/science.276.5319.1678 276, 1678 (1997); S. Y. Fredericks, J. M. Pedulla, K. D. Jordan, and T. S. Zwier, Theor. Chem. Acc. 1432-881X 10.1007/s002140050203 96, 51 (1997); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, J. T. Wood III, and K. D. Jordan, J. Chem. Phys. 0021-9606 10.1063/1.477346 109, 6601 (1998); C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, T. S. Zwier, J. T. Wood, and K. D. Jordan, J. Chem. Phys. 113, 2290 (2000).
21. C. Jacoby, W. Roth, M. Schmitt, C. Janzen, D. Spangenberg, and K. Kleinermanns, J. Phys. Chem. A 1089-5639 10.1021/jp9806157 102, 4471 (1998); M. Schmitt, C. Jacoby, and K. Kleinermanns, J. Chem. Phys. 0021-9606 10.1063/1.475860 108, 4486 (1998); W. Roth, M. Schmitt, C. Jacoby, D. Spangenberg, C. Janzen, and K. Kleinermanns, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00252-3 239, 1 (1998); C. Janzen, D. Spangenberg, W. Roth, and K. Kleinermanns, J. Chem. Phys. 110, 9898 (1999).
22. C. Jacoby, W. Roth, M. Schmitt, C. Janzen, D. Spangenberg, and K. Kleinermanns, J. Phys. Chem. A 1089-5639 10.1021/jp9806157 102, 4471 (1998); M. Schmitt, C. Jacoby, and K. Kleinermanns, J. Chem. Phys. 0021-9606 10.1063/1.475860 108, 4486 (1998); W. Roth, M. Schmitt, C. Jacoby, D. Spangenberg, C. Janzen, and K. Kleinermanns, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00252-3 239, 1 (1998); C. Janzen, D. Spangenberg, W. Roth, and K. Kleinermanns, J. Chem. Phys. 110, 9898 (1999).
23. C. Jacoby, W. Roth, M. Schmitt, C. Janzen, D. Spangenberg, and K. Kleinermanns, J. Phys. Chem. A 1089-5639 10.1021/jp9806157 102, 4471 (1998); M. Schmitt, C. Jacoby, and K. Kleinermanns, J. Chem. Phys. 0021-9606 10.1063/1.475860 108, 4486 (1998); W. Roth, M. Schmitt, C. Jacoby, D. Spangenberg, C. Janzen, and K. Kleinermanns, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00252-3 239, 1 (1998); C. Janzen, D. Spangenberg, W. Roth, and K. Kleinermanns, J. Chem. Phys. 110, 9898 (1999).
24. C. Jacoby, W. Roth, M. Schmitt, C. Janzen, D. Spangenberg, and K. Kleinermanns, J. Phys. Chem. A 1089-5639 10.1021/jp9806157 102, 4471 (1998); M. Schmitt, C. Jacoby, and K. Kleinermanns, J. Chem. Phys. 0021-9606 10.1063/1.475860 108, 4486 (1998); W. Roth, M. Schmitt, C. Jacoby, D. Spangenberg, C. Janzen, and K. Kleinermanns, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00252-3 239, 1 (1998); C. Janzen, D. Spangenberg, W. Roth, and K. Kleinermanns, J. Chem. Phys. 110, 9898 (1999).
25. F. Huisken, M. Kaloudis, and A. Kulcke, J. Chem. Phys. 104, 17 (1996).
26. R. Frochtenicht, M. Kaloudis, M. Koch, and F. Huisken, J. Chem. Phys. 105, 6128 (1996).
27. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.2578 80, 2578 (1998); J. Brudermann, M. Melzer, U. Buck, J. K. Kazimirski, J. Sadlej, and V. Buch, J. Chem. Phys. 0021-9606 10.1063/1.479008 110, 10649 (1999); J. Sadlej, V. Buch, J. K. Kazimirski, and U. Buck, J. Phys. Chem. A 1089-5639 10.1021/jp990546b 103, 4933 (1999); P. Andersson, C. Steinbach, and U. Buck, Eur. Phys. J. D 1434-6060 10.1140/epjd/e2003-00105-x 24, 53 (2003); C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b400664j 6, 3320 (2004); J. Brudermann, U. Buck, and V. Buck, J. Phys. Chem. A 106, 453 (2002).
28. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.2578 80, 2578 (1998); J. Brudermann, M. Melzer, U. Buck, J. K. Kazimirski, J. Sadlej, and V. Buch, J. Chem. Phys. 0021-9606 10.1063/1.479008 110, 10649 (1999); J. Sadlej, V. Buch, J. K. Kazimirski, and U. Buck, J. Phys. Chem. A 1089-5639 10.1021/jp990546b 103, 4933 (1999); P. Andersson, C. Steinbach, and U. Buck, Eur. Phys. J. D 1434-6060 10.1140/epjd/e2003-00105-x 24, 53 (2003); C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b400664j 6, 3320 (2004); J. Brudermann, U. Buck, and V. Buck, J. Phys. Chem. A 106, 453 (2002).
29. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.2578 80, 2578 (1998); J. Brudermann, M. Melzer, U. Buck, J. K. Kazimirski, J. Sadlej, and V. Buch, J. Chem. Phys. 0021-9606 10.1063/1.479008 110, 10649 (1999); J. Sadlej, V. Buch, J. K. Kazimirski, and U. Buck, J. Phys. Chem. A 1089-5639 10.1021/jp990546b 103, 4933 (1999); P. Andersson, C. Steinbach, and U. Buck, Eur. Phys. J. D 1434-6060 10.1140/epjd/e2003-00105-x 24, 53 (2003); C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b400664j 6, 3320 (2004); J. Brudermann, U. Buck, and V. Buck, J. Phys. Chem. A 106, 453 (2002).
30. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.2578 80, 2578 (1998); J. Brudermann, M. Melzer, U. Buck, J. K. Kazimirski, J. Sadlej, and V. Buch, J. Chem. Phys. 0021-9606 10.1063/1.479008 110, 10649 (1999); J. Sadlej, V. Buch, J. K. Kazimirski, and U. Buck, J. Phys. Chem. A 1089-5639 10.1021/jp990546b 103, 4933 (1999); P. Andersson, C. Steinbach, and U. Buck, Eur. Phys. J. D 1434-6060 10.1140/epjd/e2003-00105-x 24, 53 (2003); C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b400664j 6, 3320 (2004); J. Brudermann, U. Buck, and V. Buck, J. Phys. Chem. A 106, 453 (2002).
31. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.2578 80, 2578 (1998); J. Brudermann, M. Melzer, U. Buck, J. K. Kazimirski, J. Sadlej, and V. Buch, J. Chem. Phys. 0021-9606 10.1063/1.479008 110, 10649 (1999); J. Sadlej, V. Buch, J. K. Kazimirski, and U. Buck, J. Phys. Chem. A 1089-5639 10.1021/jp990546b 103, 4933 (1999); P. Andersson, C. Steinbach, and U. Buck, Eur. Phys. J. D 1434-6060 10.1140/epjd/e2003-00105-x 24, 53 (2003); C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b400664j 6, 3320 (2004); J. Brudermann, U. Buck, and V. Buck, J. Phys. Chem. A 106, 453 (2002).
32. U. Buck, I. Ettischer, M. Melzer, V. Buch, and J. Sadlej, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.2578 80, 2578 (1998); J. Brudermann, M. Melzer, U. Buck, J. K. Kazimirski, J. Sadlej, and V. Buch, J. Chem. Phys. 0021-9606 10.1063/1.479008 110, 10649 (1999); J. Sadlej, V. Buch, J. K. Kazimirski, and U. Buck, J. Phys. Chem. A 1089-5639 10.1021/jp990546b 103, 4933 (1999); P. Andersson, C. Steinbach, and U. Buck, Eur. Phys. J. D 1434-6060 10.1140/epjd/e2003-00105-x 24, 53 (2003); C. Steinbach, P. Andersson, M. Melzer, J. K. Kazimirski, U. Buck, and V. Buch, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b400664j 6, 3320 (2004); J. Brudermann, U. Buck, and V. Buck, J. Phys. Chem. A 106, 453 (2002).
33. U. Buck and F. Huisken, Chem. Rev. (Washington, D.C.) 100, 3863 (2000).
34. G. S. Fanourgakis, E. Apra, and S. S. Xantheas, J. Chem. Phys. 121, 2655 (2004).
35. G. S. Fanourgakis, E. Apr̀, W. A. de Jong, and S. S. Xantheas, J. Chem. Phys. 122, 134304 (2005).
36. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
37. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
38. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
39. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
40. O. Treutler and R. Ahlrichs, J. Chem. Phys. 102, 346 (1995).
41. R. A. Kendall, E. Apr̀, D. E. Bernholdt et al., Comput. Phys. Commun. 128, 260 (2000); T. P. Straatsma, E. Apr̀, T. L. Windus, NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.6 (2004), Pacific Northwest National Laboratory, Richland, Washington 99352.
42. R. A. Kendall, E. Apr̀, D. E. Bernholdt et al., Comput. Phys. Commun. 128, 260 (2000); T. P. Straatsma, E. Apr̀, T. L. Windus, NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.6 (2004), Pacific Northwest National Laboratory, Richland, Washington 99352.
43. For more information refer to http://www.pnl.gov/news/2002/computer.htm and http://www.emsl.pnl.gov/capabs/mscf/
44. E. Whalley, J. Chem. Phys. 81, 4087 (1984).
45. A. P. Scott and L. Radom, J. Phys. Chem. 0022-3654 10.1021/jp960976r 100, 16502 (1996); P. L. Fast, J. Corchado, M. L. Sánchez, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp9900382 103, 3139 (1999); B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 105, 2936 (2001); See also http://srdata.nist. gov/cccbdb/vsf.asp and references therein.
46. A. P. Scott and L. Radom, J. Phys. Chem. 0022-3654 10.1021/jp960976r 100, 16502 (1996); P. L. Fast, J. Corchado, M. L. Sánchez, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp9900382 103, 3139 (1999); B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 105, 2936 (2001); See also http://srdata.nist. gov/cccbdb/vsf.asp and references therein.
47. A. P. Scott and L. Radom, J. Phys. Chem. 0022-3654 10.1021/jp960976r 100, 16502 (1996); P. L. Fast, J. Corchado, M. L. Sánchez, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp9900382 103, 3139 (1999); B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 105, 2936 (2001); See also http://srdata.nist. gov/cccbdb/vsf.asp and references therein.
48. A. P. Scott and L. Radom, J. Phys. Chem. 0022-3654 10.1021/jp960976r 100, 16502 (1996); P. L. Fast, J. Corchado, M. L. Sánchez, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp9900382 103, 3139 (1999); B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 105, 2936 (2001); See also http://srdata.nist. gov/cccbdb/vsf.asp and references therein.
49. J.-W. Shin, N. I. Hammer, E. G. Diken et al., Science 304, 1137 (2004).