A transferable H2O interaction potential based on a single center multipole expansion: SCME

Physical Chemistry Chemical Physics

Volumn 15, Issue 39, 2013, Pages 16542-16556

  Wikfeldt, K T ^a,b   Batista, E R ^c   Vila, F D ^c   Jonsson H ^c,d  

^a UNIVERSITY OF ICELAND   (Iceland)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c UNIVERSITY OF WASHINGTON   (United States)

^d UNIVERSITY OF ICELAND   (Iceland)

Author keywords

[No Author keywords available]

Indexed keywords

ICE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; STATIC ELECTRICITY;

DIMERIZATION; ICE; MODELS, MOLECULAR; STATIC ELECTRICITY; WATER;

EID: 84884293680     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c3cp52097h     Document Type: Article

References (112)

1. P. Ball, Life's matrix: a biography of water, University of California Press, 2001
2. M. S. Cheung A. E. Garca J. N. Onuchic Proc. Natl. Acad. Sci. U. S. A. 2002 99 685
3. I. T. Li G. C. Walker Proc. Natl. Acad. Sci. U. S. A. 2011 108 16527 16532
4. P. W. Snyder J. Mecinović D. T. Moustakas S. W. Thomas III M. Harder E. T. Mack M. R. Lockett A. Héroux W. Sherman G. M. Whitesides Proc. Natl. Acad. Sci. U. S. A. 2011 108 17889 17894
5. M. Grossman B. Born M. Heyden D. Tworowski G. B. Fields I. Sagi M. Havenith Nat. Struct. Mol. Biol. 2011 18 1102 1108
6. R. J. Speedy C. A. Angell J. Chem. Phys. 1976 65 3 851 858
7. P. H. Poole F. Sciortino U. Essmann H. E. Stanley Nature 1992 360 6402 324 328
8. P. G. Debenedetti J. Phys: Condens. Matter 2003 15 45 R1669
9. R. T. Pierrehumbert, in Mechanisms of Global Change at Millennial Timescales, ed., P. U. Clark, R. S. Webb, and, L. D. Keigwin, American Geophysical Union, Washington DC, 1999, vol. 112 of Geophys. Monogr. Ser
10. I. M. Held B. J. Soden Annu. Rev. Energy Environ. 2000 25 441
11. V. F. Petrenko and R. W. Withworth, Physics of Ice, Oxford University Press, 1999
12. J. Smith R. Stone J. Fahrenkamp-Uppenbrink Science 2002 297 1489
13. T. Bartels-Rausch V. Bergeron J. H. E. Cartwright R. Escribano J. L. Finney H. Grothe P. J. Gutiérrez J. Haapala W. F. Kuhs J. B. C. Pettersson et al. Rev. Mod. Phys. 2012 84 2 885
14. W. S. B. Paterson, The Physics of Glaciers, Pergamon/Elsevier Science, Oxford, 1994
15. H. R. Pruppacher and J. D. Klett, Microphysics of Clouds and Precipitation, Kluwer Academic Publishers, Dordrecht, 1997
16. P. Ehrenfreund, Composition of comets and interstellar dust, in Highlights of Astronomy, ed., H. Rickman, Astronomical Soc. Pacific, San Fransisco, 2002, vol. 12 of IAU Symposia, p. 229
17. P. Ehrenfreund and W. A. Schutte, Infrared observations of interstellar ices, in Astrochemistry: From Molecular Clouds to Planetary Systems, ed., Y. C. Minh, and, E. F. van Dishoeck, Astronomical Soc. Pacific, San Fransisco, 2000, vol. 197 of IAU Symposia, p. 135
18. G. M. M. Caro U. J. Meierhenrich W. A. Schutte B. Barbier A. A. Segovia H. Rosenbauer W. H. P. Thiemann A. Brack J. M. Greenberg Nature 2002 416 403
19. E. F. Burton W. F. Oliver Proc. R. Soc. London, Ser. A 1935 153 166
20. E. Mayer P. Brüggeller Nature 1982 298 715
21. D. McCammon S. Moseley J. Mather R. Musholzky E. Fiorini T. Niinikoski Nature 1985 314 7
22. P. Jenniskens D. F. Blake Science 1994 265 753
23. A. Hallbrucker E. Mayer G. P. Johari J. Phys. Chem. 1989 93 4986
24. J. G. Dash H. Fu J. S. Wettlaufer Rep. Prog. Phys. 1995 58 115
25. Y. Furukawa H. Nada J. Phys. Chem. B 1997 101 6167
26. G.-J. Kroes Surf. Sci. 1992 275 365
27. M. Morgenstern J. Müller T. Michely G. Comsa Z. Phys. Chem. 1997 198 43
28. N. Materer U. Starke A. Barbieri M. A. V. Hove G. A. Somorjai G. J. Kroes C. Minot Surf. Sci. 1997 381 190
29. J. Braun A. Glebov A. P. Graham A. Menzel J. P. Toennies Phys. Rev. Lett. 1998 80 2638
30. E. S. Kryachko and E. V. Ludeña, Energy Density Functional Theory of Many-Electron Systems, Kluwer Academic Publishers, Dordrecht, 1990
31. N. H. March, Electron Correlation in Molecules and Condensed Phases, Physics of Solids and Liquids, Plenum Press, New York, 1996
32. D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press, San Diego, 2002
33. A. J. Stone, The Theory of Intermolecular Forces, Clarendon Press, Oxford, 1996, pp. 74-75
34. S. S. Xantheas J. Chem. Phys. 1995 102 4505
35. J. E. D. Bene W. B. Person K. Szczepaniak J. Phys. Chem. 1995 99 10705
36. M. Sprik J. Hutter M. Parrinello J. Chem. Phys. 1996 105 1142
37. J. C. Grossman E. Schwegler E. W. Draeger F. Gygi G. Galli J. Chem. Phys. 2004 120 300
38. J. Ireta J. Neugebauer M. Scheffler J. Phys. Chem. A 2004 108 5692 5698
39. B. Santra A. Michaelides M. Scheffler J. Chem. Phys. 2007 127 184104
40. J. M. Pérez-Jordá A. D. Becke Chem. Phys. Lett. 1995 233 134
41. T. van Mourik R. J. Gdanitz J. Chem. Phys. 2002 116 9620
42. M. Dion H. Rydberg E. Schröder D. C. Langreth B. I. Lundqvist Phys. Rev. Lett. 2004 92 246401
43. O. A. Vydrov T. V. Voorhis Phys. Rev. Lett. 2009 103 63004
44. K. Lee E. D. Murray L. Kong B. I. Lundqvist D. C. Langreth Phys. Rev. B: Condens. Matter Mater. Phys. 2010 82 081101
45. J. KlimeŠ D. R. Bowler A. Michaelides J. Phys.: Condens. Matter 2010 22 022201
46. A. Wallqvist and R. D. Mountain, Molecular models of water: Derivation and description, Reviews in Computational Chemistry, Wiley-VCH, New York, 1999, vol. 13, p. 183
47. C. Vega J. L. F. Abascal Phys. Chem. Chem. Phys. 2011 13 19663 19688
48. H. J. C. Berendsen J. R. Grigera T. Straatsma J. Phys. Chem. 1987 87 6269
49. W. L. Jorgensen J. Chandrasekhar J. D. Madura R. W. Impey M. L. Klein J. Chem. Phys. 1983 79 926
50. H. W. Horn W. C. Swope J. W. Pitera J. D. Madura T. J. Dick G. L. Hura T. Head-Gordon J. Chem. Phys. 2004 120 9665
51. J. L. F. Abascal C. Vega J. Chem. Phys. 2005 123 234505
52. J. M. Pedulla K. D. Jordan Chem. Phys. 1998 239 593
53. B. J. Mhin J. S. Kim S. Lee K. S. Kim J. Chem. Phys. 1993 100 4484
54. D. J. Wales M. P. Hodges Chem. Phys. Lett. 1998 286 65
55. L. X. Dang T. M. Chang J. Chem. Phys. 1997 106 8149
56. U. Niesar G. Corongiu E. Clementi G. R. Kneller D. K. Bhattacharya J. Phys. Chem. 1990 94 7949
57. S. Dong Y. Wang J. Li Chem. Phys. 2001 270 309
58. C. Millot A. J. Stone Mol. Phys. 1992 77 439
59. C. Millot J.-C. Soetens M. T. C. M. Costa M. P. Hodges A. J. Stone J. Phys. Chem. A 1998 102 754
60. C. J. Burnham S. S. Xantheas J. Chem. Phys. 2002 116 1500
61. C. J. Burnham S. S. Xantheas J. Chem. Phys. 2002 116 5115
62. G. S. Fanourgakis S. S. Xantheas J. Chem. Phys. 2008 128 074506
63. A. Defusco D. P. Schofield K. D. Jordan Mol. Phys. 2007 105 19-22 2681 2696
64. R. Kumar F.-F. Wang G. R. Jenness K. D. Jordan J. Chem. Phys. 2010 132 014309
65. A. Shank Y. Wang A. Kaledin B. J. Braams J. M. Bowman J. Chem. Phys. 2009 130 144314
66. Y. Wang X. Huang B. C. Shepler B. J. Braams J. M. Bowman J. Chem. Phys. 2011 134 094509
67. V. Babin G. R. Medders F. Paesani J. Phys. Chem. Lett. 2012 3 24 3765 3769
68. G. R. Medders V. Babin F. Paesani J. Chem. Theory Comput. 2013 9 2 1103 1114
69. R. Bukowski K. Szalewicz G. C. Groenenboom A. Van der Avoird Science 2007 315 5816 1249 1252
70. C. Leforestier K. Szalewicz A. Van Der Avoird J. Chem. Phys. 2012 137 014305
71. D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press, San Diego, 2002, pp. 292-306
72. P. Ewald Ann. Phys. 1921 64 253
73. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids, Clarendon Press, Oxford, 1987, pp. 155-162
74. Y. Liu T. Ichiye J. Phys. Chem. 1996 100 2723
75. P. Barnes J. L. Finney J. D. Nicholas J. E. Quinn Nature 1979 282 459
76. E. R. Batista S. S. Xantheas H. Jónsson J. Chem. Phys. 1998 109 4546
77. E. R. Batista S. S. Xantheas H. Jónsson J. Chem. Phys. 2000 112 3285
78. A. J. Stone, The Theory of Intermolecular Forces, Clarendon Press, Oxford, 1996, pp. 50-63, 79-104
79. R. Ahlrichs P. Penco G. Scoles Chem. Phys. 1977 19 119
80. A. J. Stone, The Theory of Intermolecular Forces, Clarendon Press, Oxford, 1996, p. 118
81. A. J. Stone, The Theory of Intermolecular Forces, Clarendon Press, Oxford, 1996
82. T. Dyke J. Muenter J. Chem. Phys. 1973 59 3125
83. J. Verhoeven A. Dymanus J. Chem. Phys. 1970 52 3222
84. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids, Clarendon Press, Oxford, 1984
85. A. J. Stone, The Theory of Intermolecular Forces, Clarendon Press, Oxford, 1996, pp. 94-96
86. K. T. Tang J. P. Toennies J. Chem. Phys. 1984 80 3726
87. P. E. S. Wormer H. Hettema J. Chem. Phys. 1992 97 5592
88. H. Jónsson A. C. Levi J. H. Weare Phys. Rev. B: Condens. Matter Mater. Phys. 1984 30 2241
89. H. Jónsson A. C. Levi J. H. Weare Surf. Sci. 1984 148 126
90. A. J. Stone, A. Dullweber, M. P. Hodges, P. Popelier and D. J. Wales, ORIENT 3.2j, 1997
91. M. J. Frisch, et al., Gaussian 98 (Revision A.7), 1998
92. C. J. Burnham S. S. Xantheas R. J. Harrison J. Chem. Phys. 2002 116 1493
93. D. M. Bates G. S. Tschumper J. Phys. Chem. A 2009 113 3555 3559
94. H. Andersen J. Chem. Phys. 1980 72 2384
95. L. B. Skinner C. Huang D. Schlesinger L. G. M. Pettersson A. Nilsson C. J. Benmore J. Chem. Phys. 2013 138 074506
96. A. K. Soper J. Phys.: Condens. Matter 2007 19 335206
97. K. T. Wikfeldt M. Leetmaa M. P. Ljungberg A. Nilsson L. G. M. Pettersson J. Phys. Chem. B 2009 113 6246 6255
98. R. A. Kuharski P. J. Rossky Chem. Phys. Lett. 1984 103 357
99. J. Lobaugh G. Voth J. Chem. Phys. 1997 106 2400
100. J. Morrone R. Car Phys. Rev. Lett. 2008 101 17801
101. E. R. Batista S. S. Xantheas H. Jónsson J. Chem. Phys. 1999 111 6011
102. P. L. Silvestrelli M. Parrinello J. Chem. Phys. 1999 111 3572
103. N. E. Dorsey, Properties of Ordinary Water-Substance in All its Phases: water-vapor, water and all the ices, Reinhold Publishing Corporation, New York, 1940, vol. 81
104. A. A. Chialvo E. Yezdimer T. Driesner P. T. Cummings J. M. Simonson Chem. Phys. 2000 258 109
105. V. F. Petrenko and R. W. Withworth, Physics of Ice, Oxford University Press, 1999, p. 21
106. V. F. Petrenko and R. W. Withworth, Physics of Ice, Oxford University Press, 1999, pp. 29-30
107. D. R. Hamann Phys. Rev. B: Condens. Matter Mater. Phys. 1997 55 R10157
108. E. Whalley J. Glaciol. 1978 21 13
109. P. V. Hobbs, Ice Physics, Clarendon Press, Oxford, 1974
110. S. Jenkins I. Morrison J. Phys.: Condens. Matter 2001 13 9207
111. E. R. Batista, PhD thesis, University of Washington, 1999
112. J. R. Reimers R. O. Watts M. L. Klein Chem. Phys. 1982 64 95