Effective force field for liquid hydrogen fluoride from ab initio molecular dynamics simulation using the force-matching method

Journal of Physical Chemistry B

Volumn 109, Issue 14, 2005, Pages 6573-6586

  Izvekov, Sergei ^a   Voth, Gregory A ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PARTIAL CHARGES; LIQUID PHASE; PARAMETERIZATION; POTENTIAL ENERGY SURFACE (PES);

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; FOURIER TRANSFORMS; HYDROGEN BONDS; INTERFACIAL ENERGY; MOLECULAR DYNAMICS; THERMAL EFFECTS; THERMODYNAMICS;

HYDROGEN INORGANIC COMPOUNDS;

HYDROFLUORIC ACID;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; DIMERIZATION; ELECTRON; METHODOLOGY; PHYSICAL CHEMISTRY; PROBABILITY; STATISTICAL MODEL; TEMPERATURE; THEORETICAL MODEL; THERMODYNAMICS;

CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DIMERIZATION; ELECTRONS; HYDROFLUORIC ACID; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; PROBABILITY; SOFTWARE; TEMPERATURE; THERMODYNAMICS;

EID: 17444368060     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0456685     Document Type: Article

References (65)

1. Klein, M. L.; McDonald, I. R. J. Chem. Phys. 1979, 71, 298.
2. Jorgensen, W. L.; Cournoyer, M. E. J. Am. Chem. Soc. 1978, 100, 4942.
3. Jorgensen, W. L. J. Am. Chem. Soc. 1978, 100, 7824.
4. Deraman, M.; Dore, J. C.; Powles, J. G.; Holloway, J. H.; Chieux, P. Mol. Phys. 1985, 55, 1351.
5. Johnson, M. W.; Sándor, E.; Arzi, E. Acta Crystallogr. 1975, B31, 1998.
6. Cole, R. H. J. Chem. Phys. 1973, 59, 1545.
7. Sheft, I.; Perkins, A. J. J. Inorg. Nucl. Chem. 1976, 38, 665.
8. Desbat, B.; Huong, P. V. J. Chem. Phys. 1983, 78, 6377.
9. Röthlisberger, U.; Paninello, M. J. Chem. Phys. 1997, 106, 4658.
10. Janzen, J.; Bartell, L. S. J. Chem. Phys. 1969, 50, 3611.
11. Jorgensen, W. L.; Chandrasekhar, J.; Madura, I. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
12. Jorgensen, W. L.; Madura, J. D. Mol. Phys. 1985, 56, 1381.
13. Mahoney, M. W.; Jorgensen, W. L. J. Chem. Phys. 2000, 112, 8910.
14. Klein, M. L.; McDonald, I. R.; O'Shea, S. F. J. Chem. Phys. 1978, 69, 63.
15. Cournoyer, M. E.; Jorgensen, W. L. Mol. Phys. 1984, 51, 119.
16. Jedlovszky, P.; Vallauri, R. Mol. Phys. 1997, 92, 331.
17. Jedlovszky, P.; Vallauri, R. J. Chem. Phys. 1997, 107, 10166.
18. Jedlovszky, P.; Mezei, M.; Vallauri, R. J. Chem. Phys. 2001, 115, 9883.
19. Della Valle, R. G.; Gazzillo, D. Phys. Rev. B 1999, 59, 13699.
20. Martin, C.; Lombardero, M.; Anta, J. A.; Lomba, E. J. Chem. Phys. 2001, 114, 355.
21. Lie, G. C.; Clementi, E. Phys. Rev. A 1986, 33, 2679.
22. Rick, S. W.; Stuart S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141.
23. Klopper, W.; Quack, M.; Suhm, M. A. J. Chem. Phys. 1998, 108, 10096.
24. Sum, A. K.; Sandler, S. I.; Naicker, P. K. Fluid Phase Equilib. 2002, 199, 5.
25. Wierzchowski, S. J.; Kofke, D. A. J. Chem. Phys. 2003, 119, 6092.
26. Wierzchowski, S. J.; Kofke, D. A.; Gao, J. J. Chem. Phys. 2003, 119, 7365.
27. Liem, S. Y.; Popelier, P. L. A. J. Chem. Phys. 2003, 119, 4560.
28. Hernandes, M. Z.; da Silva, J. B. P.; Longo, R. L. J. Comput. Chem. 2003, 24, 973.
29. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
30. Kreitmeir, M.; Bertagnolli, H.; Mortensen, J. J.; Paninello, M. J. Chem. Phys. 2003, 118, 3639.
31. Raugei, S.; Klein, M. J. Am. Chem. Soc. 2003, 125, 8992.
32. Grossman, J. C.; Schwegler, E.; Draeger, E. W.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 120, 300.
33. Tangney, P.; Scandolo, S. J. Chem. Phys. 2002, 116, 14.
34. Ercolessi, F.; Adams, J. Europhys. Lett. 1994, 26, 583.
35. Tangney, P.; Scandolo, S. J. Chem. Phys. 2002, 117, 8898.
36. Izvekov, S.; Parrinllo, M.; Burnham, C. J.; Voth, G. A. J. Chem. Phys. 2004, 120, 10896.
37. Lawson, C. L.; Hanson, R. J. Solving Least Squares Problems; Prentice Hall: Englewood Cliffs, NJ, 1974.
38. De Boor, C. A Practical Guide to Splines; Springer-Verlag: New York, 1978.
39. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
40. Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
41. Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
42. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
43. Laasonen, K.; Sprik, M.; Parrinello, M. J. Chem. Phys. 1993, 99, 9080.
44. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
45. Silvestrelli, P. L.; Parrinello, M. J. Chem. Phys. 1999, 111, 3572.
46. Izvekov, S.; Voth, G. A. J. Chem. Phys. 2002, 116, 10372.
47. Hutter, J.; Ballone, P.; Bernasconi, M.; Focher, P.; Fois, E.; Goedecker, S.; Marx, D.; Parrinello, M.; Tuckerman, M. CPMD, version 3.5; MPI für Festkörperforschung: Stuttgart, 1997-2001.
48. Marx, D.; Hutter, I. In Modern Methods and Algorithms of Quantum Chemistry; John von Neumann Institute for Computing: FZ Jülich, 2000; pp 301-449.
49. Pfleiderer, T.; Waldner, I.; Bertagnolli, H.; Tödheide, K.; Fischer, H. E. J. Chem. Phys. 2000, 113, 3690.
50. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; Academic Press: San Diego, 1996.
51. Rivlin, T. J. Chebyshev Polynomials; Wiley: New York, 1990.
52. Forester, T. R.; Smith, W. DL_POLY User Manual; CCLRC, Daresbury Laboratory: Daresbury, Wurington, U.K., 1995.
53. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, IV, Constants of Diatomics Molecules; Van Nostrand Reinhold: New York, 1979.
54. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids; Clarendon Press: Oxford, 1984.
55. Howard, B. J.; Dyke, T. R.; Klemperer, W. J. Chem. Phys. 1984, 87, 5417.
56. Pine, A. S.; Howard, B. J. J. Chem. Phys. 1986, 84, 590.
57. Kofranek, M.; Lischka, H.; Karpfen, A. Chem. Phys. 1988, 121, 137.
58. Klopper, W.; Quack, M.; Suhm, M. A. J. Chem. Phys. 1998, 108, 10096.
59. McLain, S. E.; Benmore, C. J.; Siewenie, J. E.; Urquidi, J.; Turner, J. F. C. Angew. Chem., Int. Ed. 2004, 43, 1952.
60. McLain, S. E.; Benmore, C. J.; Siewenie, J. E.; Molaison, J. J.; Turner, J. F. C. J. Chem. Phys. 2004, 121, 6448.
61. Simons, J. H.; Bouknight, J. W. J. Am Chem. Soc. 1932, 54, 129.
62. Sheft, I.; Perkins, A. I.; Hyman, H. H. J. Inorg. Nucl. Chem. 1973, 35, 3677.
63. Ring, J. W.; Egelstaff, P. A. J. Chem. Phys. 1970, 52, 5973.
64. O'Reilly, D. E. J. Chem. Phys. 1970, 52, 5974.
65. Karger, N.; Vardag, T.; Lüdemann, H.-D. J. Chem. Phys. 1990, 93, 3437.