Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

Journal of Chemical Physics

Volumn 128, Issue 7, 2008, Pages

  Fanourgakis, George S ^a,b   Xantheas, Sotiris S ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b INSTITUTE OF ELECTRONIC STRUCTURE AND LASER   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MATHEMATICAL MODELS; POLARIZATION; QUANTUM THEORY; STATISTICAL MECHANICS; VIBRATIONAL SPECTRA;

ATOMISTIC SIMULATIONS; PARAMETRIZATION; TRANSFERABLE INTERACTION POTENTIALS; WATER CLUSTERS;

WATER;

EID: 39749138302     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2837299     Document Type: Article

References (50)

1. C. J. Gruenloh, J. R. Carney, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D. Jordan, Science SCIEAS 0036-8075 10.1126/science.276.5319. 1678 276, 1678 (1997); K. Nauta and R. E. Miller, Science SCIEAS 0036-8075 10.1126/science.287.5451.293 287, 293 (2000); C. J. Burnham, S. S. Xantheas, M. A. Miller, B. E. Applegate, and R. E. Miller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1483259 117, 1109 (2002); A. Lagutschenkov, G. S. Fanourgakis, G. Niedner-Schatteburg, and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1899583 122, 194310 (2005); G. S. Fanourgakis, E. Apr̀, W. A. deJong, and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1864892 122, 134304 (2005).
2. Y. R. Shen and V. Ostroverkhov, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr040377d 106, 1140 (2006); J. A. McGuire and Y. R. Shen, Science SCIEAS 0036-8075 10.1126/science.1131536 313, 1945 (2006); Q. Du, R. Superfine, E. Freysz, and Y. R. Shen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.2313 70, 2313 (1993).
3. C. P. Lawrence and J. L. Skinner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1525802 118, 264 (2003); C. J. Fecko, J. D. Eaves, J. J. Loparo, A. Tokmakoff, and P. L. Geissler, Science SCIEAS 0036-8075 10.1126/science.1087251 301, 1698 (2003); R. Laenen, K. Simeonidis, and A. Laubereau, J. Phys. Chem. A JPCAFH 1089-5639 106, 408 (2002); K. Modig, B. G. Pfrommer, and B. Halle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.075502 90, 075502 (2003); J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2382895 125, 194521 (2006); J. J. Loparo, S. T. Roberts, and A. Tokmakoff, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2382896 125, 194522 (2006); S. Woutersen, U. Emmerichs, and H. J. Bakker, Science SCIEAS 0036-8075 10.1126/science.278.5338.658 278, 658 (1997); M. F. Kropman and H. J. Bakker, Science SCIEAS 0036-8075 10.1126/science.1058190 291, 2118 (2001).
4. J. P. Devlin, C. Joyce, and V. Buch, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp994416e 104, 1974 (2000); J. P. Devlin, J. Sadlej, and V. Buch, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp003455j 105, 974 (2001); M. W. Severson, J. P. Devlin, and V. Buch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1593017 119, 4449 (2003); J. P. Devlin, J. Geophys. Res., [Planets] JGREA2 0148-0227 10.1029/2000JE001301 106, 33333 (2001); V. Buch and J. P. Devlin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478210 110, 3437 (1999) and references therein.
5. B. T. Thole, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(81)85176-2 59, 341 (1981).
6. C. J. Burnham and J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478797 110, 4566 (1999).
7. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1423942 116, 1500 (2002).
8. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1447904 116, 5115 (2002).
9. S. S. Xantheas, in Structure and Bonding: Intermolecular Forces and Clusters II, edited by, D. J. Wales, (Springer-Verlag, Berlin, 2005), Vol. 116, pp. 119-148.
10. G. S. Fanourgakis and S. S. Xantheas, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp056477k 110, 4100 (2006).
11. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1423941 116, 1493 (2002).
12. S. S. Xantheas and E. Apr̀, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1626624 120, 823 (2004).
13. G. S. Fanourgakis, E. Apr̀, and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1767519 121, 2655 (2004).
14. S. Bulusu, S. Yoo, E. Apr̀, S. S. Xantheas, and X. C. Zeng, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0655726 110, 11781 (2006).
15. D. Hankins, J. W. Moskowitz, and F. H. Stillinger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1673986 53, 4544 (1970).
16. S. S. Xantheas, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(00)00189- 0 258, 225 (2000); S. S. Xantheas, Philos. Mag. B PMABDJ 1364-2812 10.1080/13642819608239116 73, 107 (1996); S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466846 100, 7523 (1994).
17. S. S. Xantheas, in Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters, edited by, S. S. Xantheas, NATO ASI Series C, Mathematical and Physical Sciences, (Kluver Academic, Dordrecht, 2000), Vol. 561, pp. 119-128.
18. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1423940 116, 1479 (2002).
19. See, for example, L. X. Dang and T.-M. Chang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473820 106, 8149 (1997).
20. H. Partridge and D. W. Schwenke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473987 106, 4618 (1997).
21. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2193151 124, 174504 (2006).
22. F. Paesani, S. Iuchi, and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 127, 74506 (2007).
23. Y. Wu, H. L. Tepper, and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2136877 124, 024503 (2006).
24. D. F. Coker and R. O. Watts, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100294a015 91, 2513 (1987); J. R. Reimers and R. O. Watts, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(84)80055-5 91, 201 (1984); J. R. Reimers, R. O. Watts, and M. L. Klein, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(82) 85006-4 64, 95 (1982).
25. P. Ren and J. W. Ponder, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp027815+ 107, 5933 (2003); for all calculations with the AMOEBA potential the TINKER has been used: J. W. Ponder, TINKER software Tools for Molecular Design, version 4.2 (Washington University School of Medicine, Saint Louis, MO, 2004).
26. J. E. Bertie and Z. Lan, Appl. Spectrosc. APSPA4 0003-7028 10.1366/0003702963905385 50, 1047 (1996).
27. B. Darwent, Natl. Stand. Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDAP 0097-0395 31, 41 (1970).
28. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100308a038 91, 6269 (1987).
29. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.445869 79, 926 (1983).
30. J. R. Reimers and R. O. Watts, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(84)85175-7 85, 83 (1984).
31. R. A. Buckingham, Proc. R. Soc. London, Ser. A PRLAAZ 0950-1207 168, 264 (1938).
32. P. Paricaud, M. Pedota, A. A. Chialvo, and P. T. Cummings, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1940033 122, 244511 (2005).
33. G. S. Fanourgakis, V. Tipparaju, J. Nieplocha, and S. S. Xantheas, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0145-x 117, 73 (2007).
34. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999), p. 29.
35. K. Diri, E. M. Myshakin, and K. D. Jordan, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp050004w 109, 4005 (2005).
36. J. A. Anderson, K. Crager, L. Fedoroff, and G. S. Tschumper, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1799931 121, 11023 (2004).
37. G. S. Fanourgakis, G. K. Schenter, and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2358137 125, 141102 (2006).
38. J. Cao and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465512 99, 10070 (1993); J. Cao and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467176 100, 5106 (1994); J. Cao and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468503 101, 6157 (1994); J. Cao and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468399 101, 6168 (1994); S. Jang and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479514 111, 2357 (1999); S. Jang and G. A. Voth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479515 111, 2371 (1999); J. Cao and G. J. Martyna, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470959 104, 2028 (1994).
39. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University Press, Oxford, 1989).
40. T. M. Nymand and P. Linse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481216 112, 6152 (2000).
41. W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.442716 76, 637 (1982).
42. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463940 97, 2635 (1992); M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465188 JCPSA6 0021-9606 99, 2796 (1993); G. J. Martyna, A. Hughes, and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478193 110, 3275 (1999).
43. X.-P. Li and J. Q. Broughton, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452653 86, 5094 (1987).
44. M. Takahashi and M. Imada, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.53.3765 53, 3765 (1984).
45. R. Ramírez, T. López-Ciudad, Padma Kumar P, and D. Marx, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1774986 121, 3973 (2004).
46. K. Ichikawa, Y. Kameda, T. Yamaguchi, H. Wakita, and M. Misawa, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979100101071 73, 79 (1991).
47. R. Mills, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100624a025 77, 685 (1973).
48. G. S. Kell, Chem. Eng. Data Ser. CEDSAJ 0095-9146 20, 97 (1975); N. E. Dorsey, Properties of Ordinary Water-Substance, ACS Monograph Series (Reinhold, New York, 1940), p. 616.
49. L. X. Dang and B. M. Pettitt, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100296a048 91, 3349 (1987).
50. A Fortran-90 subroutine with the TTM3-F potential (energies and gradients) can be downloaded from 〈 http://www.pnl.gov/science/ttm3f.asp 〉.