Cooperative versus dispersion effects: What is more important in an associated liquid such as water?

Journal of Chemical Physics

Volumn 123, Issue 20, 2005, Pages

  Kirchner, Barbara ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; HARTREE-FOCK; QUANTUM CLUSTER EQUILIBRIUM THEORY; VIBRATIONAL FREQUENCY ANALYSIS;

COMPUTER SIMULATION; DISPERSIONS; ELECTRONIC STRUCTURE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

QUANTUM THEORY;

EID: 28344442496     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2126977     Document Type: Article

References (68)

1. F. Jensen, Introduction to Computational Chemistry (Wiley-VCH, Chichester, 2002).
2. R. A. Klein, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 108, 5851 (2004).
3. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Claredon, Oxford, 1987).
4. T. A. Halgren and W. Damm, Curr. Opin. Struct. Biol. 11, 236 (2001).
5. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
6. U. Rothlisberger, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczynski, (World Scientific, Singapore, 2001), pp. 33-68.
7. J. Hutter and D. Marx, in Modern Methods and Algorithms of Quantum Chemistry, edited by, J. Grotendorst, (John von Neumann Institute for Computing, Jülich, 2000), p. 301.
8. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
9. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
10. M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler, Comput. Phys. Commun. 107, 187 (1997).
11. J. Hutter and A. Curioni, IBM Technical Report No. RZ 3503 (IBM Research, Zurich, 2003); Parallel Comput. (submitted).
12. J. Hutter and A. Curioni, IBM Technical Report No. RZ 3503 (IBM Research, Zurich, 2003); Parallel Comput. (submitted).
13. J. Hutter, J. Chem. Phys. 118, 3928 (2003).
14. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
15. P. Carloni and U. Rothlisberger, in Theoetical Biochemistry-Processes and Properties of Biological Systems, edited by, L. Eriksson, (Elsevier Science, New York, 2001), p. 215.
16. M.-P. Gaigeot and M. Sprik, J. Phys. Chem. A 107, 10344 (2003).
17. M. Diraison, G. J. Martyna, and M. E. Tuckerman, J. Chem. Phys. 111, 1096 (1999).
18. U. Röthlisberger, M. Sprik, and M. L. Klein, J. Chem. Soc., Faraday Trans. 94, 501 (1998).
19. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, Weinheim, 2000).
20. S. Wendt, A. P. Seitsonen, and H. Over, Catal. Today 85, 167 (2003).
21. W. F. W. Kuo and C. J. Mundy, Science 303, 658 (2004).
22. Y. D. Wu, C. J. Mundy, M. E. Colvin, and R. Car, J. Phys. Chem. A 108, 2922 (2004).
23. R. Iftimie and M. E. Tuckerman, J. Chem. Phys. 122, 214508 (2005).
24. T. Frauenheim, G. Seifert, M. Elstner, T. Niehaus, C. Köhler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. D. Carlo, and S. Suhai, J. Phys.: Condens. Matter 14, 3015 (2002).
25. G. Seifert, A. N. Enyashin, and T. Heine, Phys. Rev. B 72, 012102 (2005).
26. F. Weinhold, J. Chem. Phys. 109, 367 (1998).
27. F. Weinhold, J. Chem. Phys. 109, 373 (1998).
28. R. Ludwig and F. Weinhold, J. Chem. Phys. 110, 508 (1999).
29. R. Ludwig and F. Weinhold, Z. Phys. Chem. 216, 659 (2002).
30. R. Ludwig, ChemPhysChem 6, 1369 (2005).
31. R. Ludwig, ChemPhysChem 6, 1376 (2005).
32. M. A. Wendt, F. Weinhold, and T. C. Farrar, J. Chem. Phys. 109, 5945 (1998).
33. P. Salvador, N. Kobko, R. Wieczorek, and J. J. Dannenberg, J. Am. Chem. Soc. 126, 14190 (2004).
34. R. Wieczorek and J. J. Dannenberg, J. Am. Chem. Soc. 126, 14198 (2004).
35. J. M. Pedulla, F. Vila, and K. D. Jordan, J. Chem. Phys. 105, 11091 (1996).
36. B. Kirchner, E. Ermakova, J. Solca, and H. Huber, Chem.-Eur. J. 4, 379 (1998).
37. H. Huber, A. Dyson, and B. Kirchner, Chem. Soc. Rev. 28, 121 (1999).
38. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes (Cambridge University Press, Cambridge, 1986).
39. J. Stoer and R. Burlisch, Introduction to Numerical Analysis (Springer, Berlin, 1980).
40. B. Kirchner, PEACEMAKER, version 1.3, University of Bonn, Bonn, Germany, 2005; www.thch.uni-bonn.de/tc/people/kirchner.barbara
41. B. Kirchner, PEACEMAKER, version 1.3, University of Bonn, Bonn, Germany, 2005; www.thch.uni-bonn.de/tc/people/kirchner.barbara
42. J. Neugebauer, M. Reiher, C. Kind, and B. A. Hess, J. Comput. Chem. 23, 895 (2002).
43. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).
44. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2002.5, a package of ab initio programs; see http://www.molpro.net
45. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2002.5, a package of ab initio programs; see http://www.molpro.net
46. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
47. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 240, 283 (1995).
48. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
49. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
50. F. Haase and R. Ahlrichs, J. Comput. Chem. 14, 907 (1993).
51. The TURBOMOLE basis set library is available via anonymous ftp from ftp://ftp.chemie.uni-karlsruhe.de/pub/basen
52. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980).
53. M. A. Spackman, J. Phys. Chem. 93, 7594 (1989).
54. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
55. F. B. van Duijneveldt, J. G. C. M. van Duijenveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. (Washington, D.C.) 94, 1873 (1994).
56. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
57. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
58. See EPAPS Document No. E-JCPSA6-123-303543 for additional material. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
59. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley-VCH, Chichester, 2002).
60. R. J. Bünker and S. D. Peyerimhoff, Theor. Chim. Acta 39, 217 (1975).
61. R. J. Bünker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974).
62. B. Kirchner and M. Reiher, J. Am. Chem. Soc. 124, 6206 (2002).
63. J. Neugebauer and B. A. Hess, J. Chem. Phys. 118, 7215 (2003).
64. M. Reiher, J. Neugebauer, and B. A. Hess, Z. Phys. Chem. 217, 91 (2003).
65. W. Schneider and W. Thiel, Chem. Phys. Lett. 157, 367 (1989).
66. M. Welker, G. Steinebrunner, J. Solca, and H. Huber, Chem. Phys. 213, 253 (1996).
67. G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys. 92, 477 (1997).
68. G. Lippert, J. Hutter, and M. Parrinello, Theor. Chem. Acc. 103, 124 (1999).