A transferable classical potential for the water molecule

Journal of Chemical Physics

Volumn 133, Issue 14, 2010, Pages

  Baranyai, András ^a   Kiss, Péter T ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT WATERS; CLASSICAL MODEL; EQUILIBRIUM DENSITY; EWALD SUMMATIONS; EXPERIMENTAL VALUES; FUNCTION OF PRESSURE; GAS CLUSTERS; GAS-PHASE CLUSTERS; GAS-PHASE GEOMETRY; GASPHASE; GAUSSIANS; HALF-WIDTH; HARMONIC SPRINGS; HEAT CAPACITIES; HEXAGONAL ICE; HIGH PRESSURE; INTERNAL ENERGIES; NEGATIVE CHARGE; NEW MODEL; PAIR CORRELATION FUNCTIONS; POLARIZED STATE; QUADRUPOLE MOMENTS; SELF-DIFFUSION COEFFICIENTS; TIME STEP; WATER MOLECULE;

GAUSSIAN DISTRIBUTION; ICE; PHASE DIAGRAMS;

MOLECULES;

EID: 77958097831     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3490660     Document Type: Article

References (49)

1. B. Guillot, J. Mol. Liq. JMLIDT 0167-7322 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
2. M. Chaplin, http://www.lsbu.ac.uk/water/data.html.
3. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. JCPSA6 0021-9606 79, 926 (1983). 10.1063/1.445869
4. J. Brodholt, M. Sampoli, and R. Vallauri, Mol. Phys. MOPHAM 0026-8976 86, 149 (1995). 10.1080/00268979500101901
5. L. X. Dang and T. M. Chang, J. Chem. Phys. JCPSA6 0021-9606 106, 8149 (1997). 10.1063/1.473820
6. G. Lamoureux, A. D. MacKerell, and B. Roux, J. Chem. Phys. JCPSA6 0021-9606 119, 5185 (2003). 10.1063/1.1598191
7. G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Chem. Phys. Lett. CHPLBC 0009-2614 418, 245 (2006). 10.1016/j.cplett.2005.10.135 (Pubitemid 43063383)
8. H. Yu, T. Hansson, and W. F. van Gunsteren, J. Chem. Phys. JCPSA6 0021-9606 118, 221 (2003). 10.1063/1.1523915
9. H. Yu and W. F. van Gunsteren, J. Chem. Phys. JCPSA6 0021-9606 121, 9549 (2004). 10.1063/1.1805516 (Pubitemid 40001719)
10. A. P. E. Kunz and W. F. van Gunsteren, J. Phys. Chem. A JPCAFH 1089-5639 113, 11570 (2009). 10.1021/jp903164s
11. A. A. Chialvo and P. T. Cummings, Fluid Phase Equilib. FPEQDT 0378-3812 150-151, 73 (1998). 10.1016/S0378-3812(98)00277-5
12. P. Paricaud, M. Psedota, A. A. Chialvo, and P. T. Cummings, J. Chem. Phys. JCPSA6 0021-9606 122, 244511 (2005). 10.1063/1.1940033 (Pubitemid 41012660)
13. M. Alfredsson, J. P. Brodholt, K. Hermanson, and R. Vallauri, Mol. Phys. MOPHAM 0026-8976 94, 873 (1998). 10.1080/00268979809482382
14. P. T. Kiss and A. Baranyai, J. Chem. Phys. JCPSA6 0021-9606 131, 204310 (2009). 10.1063/1.3266838
15. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Chem. Phys. JCPSA6 0021-9606 91, 6269 (1987). 10.1021/j100308a038
16. C. Vega, E. Sanz, and J. L. F. Abascal, J. Chem. Phys. JCPSA6 0021-9606 122, 114507 (2005). 10.1063/1.1862245 (Pubitemid 40665538)
17. W. S. Benedict, N. Gailar, and E. K. Plyer, J. Chem. Phys. JCPSA6 0021-9606 24, 1139 (1956). 10.1063/1.1742731
18. T. R. Dyke and J. S. Muenter, J. Chem. Phys. JCPSA6 0021-9606 59, 3125 (1973). 10.1063/1.1680453
19. J. Verhoeven and A. Dymanus, J. Chem. Phys. JCPSA6 0021-9606 52, 3222 (1970). 10.1063/1.1673462
20. W. F. Murphy, J. Chem. Phys. JCPSA6 0021-9606 67, 5877 (1977). 10.1063/1.434794
21. K. M. Benjamin, A. J. Shultz, and D. A. Kofke, J. Phys. Chem. B JPCBFK 1089-5647 113, 7810 (2009). 10.1021/jp901232m
22. A. Aguado and P. A. Madden, J. Chem. Phys. JCPSA6 0021-9606 119, 7471 (2003). 10.1063/1.1605941
23. G. Czakó, E. Mátyus, and A. G. Császár, J. Phys. Chem. A JPCAFH 1089-5639 113, 11665 (2009). 10.1021/jp902690k
24. Y. Tu and A. Laaksonen, Chem. Phys. Lett. CHPLBC 0009-2614 329, 283 (2000). 10.1016/S0009-2614(00)01026-5
25. M. in het Panhuis, P. L. A. Popelier, R. W. Munn, and J. G. ngyán, J. Chem. Phys. JCPSA6 0021-9606 114, 7951 (2001). 10.1063/1.1361247 (Pubitemid 32486710)
26. A. Morita and S. Kato, J. Chem. Phys. JCPSA6 0021-9606 110, 11987 (1999). 10.1063/1.479167
27. B. Schropp and P. Tavan, J. Phys. Chem. B JPCBFK 1089-5647 112, 6233 (2008). 10.1021/jp0757356
28. B. Schropp and P. Tavan, J. Phys. Chem. B JPCBFK 1089-5647 114, 2051 (2010). 10.1021/jp910932b
29. Y. S. Badyal, M. L. Saboungi, D. L. Price, S. D. Shastri, D. R. Haeffner, and A. K. Soper, J. Chem. Phys. JCPSA6 0021-9606 112, 9206 (2000). 10.1063/1.481541
30. A. V. Gubskaya and P. G. Kusalik, J. Chem. Phys. JCPSA6 0021-9606 117, 5290 (2002). 10.1063/1.1501122
31. V. F. Petrenko and R. W. Withworth, Physics of Ice (Oxford University Press, New York, 1999).
32. A. K. Soper, Chem. Phys. CMPHC2 0301-0104 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
33. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. JCPSA6 0021-9606 106, 247 (1997). 10.1063/1.473030
34. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
35. T. A. Andrea, W. C. Swope, and H. C. Andersen, J. Chem. Phys. JCPSA6 0021-9606 79, 4576 (1983). 10.1063/1.446373
36. J. Alejandre, D. J. Tildesley, and G. A. Chapela, J. Chem. Phys. JCPSA6 0021-9606 102, 4574 (1995). 10.1063/1.469505
37. Basic code is a courtesy of A. A. Chialvo.
38. A. Baranyai, J. Chem. Phys. JCPSA6 0021-9606 126, 184111 (2007). 10.1063/1.2730511 (Pubitemid 46743611)
39. L. A. Curtiss, D. J. Frurip, and M. Blader, J. Chem. Phys. JCPSA6 0021-9606 71, 2703 (1979). 10.1063/1.438628
40. J. A. Odutola and T. R. Dyke, J. Chem. Phys. JCPSA6 0021-9606 72, 5062 (1980). 10.1063/1.439795
41. A. D. Buckingham, Proc. R. Soc. London, Ser. A PRLAAZ 0950-1207 238, 235 (1956). 10.1098/rspa.1956.0216
42. R. J. Hemley, A. P. Jephcoat, H. K. Mao, C. S. Za, L. W. Finger, and D. E. Cox, Nature (London) NATUAS 0028-0836 330, 737 (1987). 10.1038/330737a0
43. A. Baranyai, J. Mol. Liq. JMLIDT 0167-7322 148, 88 (2009). 10.1016/j.molliq.2009.06.013
44. S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 104, 8821 (1996). 10.1063/1.471605
45. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 116, 1479 (2002). 10.1063/1.1423940 (Pubitemid 34130006)
46. S. S. Xantheas and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 98, 8037 (1993). 10.1063/1.464558
47. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 116, 1493 (2002). 10.1063/1.1423941 (Pubitemid 34130007)
48. M. L. Frisch, J. E. Del Bene, J. S. Binkley, and H. F. Schaefer, J. Chem. Phys. JCPSA6 0021-9606 84, 2279 (1986). 10.1063/1.450390
49. J. E. Fowler and H. F. Schaefer III, J. Am. Chem. Soc. JACSAT 0002-7863 117, 446 (1995). 10.1021/ja00106a051