A Hirshfeld partitioning of polarizabilities of water clusters

Journal of Chemical Physics

Volumn 125, Issue 3, 2006, Pages

  Krishtal, A ^a   Senet, P ^b   Yang, M ^b,c   Van Alsenoy, C ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

^b UNIVERSITÉ DE BOURGOGNE   (France)

^c CENTRAL MICHIGAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DELOCALIZATION; FORCE FIELDS; INTRINSIC POLARIZABILITIES; WATER MOLECULE;

ELECTRIC CHARGE; GEOMETRY; HYDROGEN BONDS; POLARIZATION; PROBABILITY DENSITY FUNCTION;

WATER;

EID: 33746300255     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2210937     Document Type: Article

References (55)

1. S. Maheshwary, N. Patel, N. Sathyammthy, A. D. Kulkarni, and S. R. Gadre, J. Phys. Chem. A 105, 10525 (2001).
2. R. Ludwig, ChemPhysChem 1, 53 (2000).
3. R. Ludwig, Angew. Chem., Int. Ed. Engl. 40, 1808 (2001).
4. E. G. Diken, N. I. Hammer, M. A. Johnson, R. A. Christie, and K. D. Jordan, J. Chem. Phys. 123, 1 (2005).
5. G. I. Csonka, A. Ruzsinszky, and J. P. Perdew, J. Phys. Chem. B 109, 21471 (2005).
6. G. Öhrwall, R. F. Fink, M. Tchaplyguine, L. Ojamäe, M. Lundwall, R. R. T. Marinho, A. N. Brito, and O. Björneholm, J. Chem. Phys. 123, 1 (2005).
7. K. Ohno, M. Okimura, N. Akai, and Y. Katsumoto, Phys. Chem. Chem. Phys. 7, 3005 (2005).
8. A. Lenz and L. Ojamäe, Phys. Chem. Chem. Phys. 7, 1905 (2005).
9. M. B. Day, K. N. Kirschner, and G. C. Shields, Int. J. Quantum Chem. 102, 565 (2005).
10. L. Pauling, The Nature of the Chemical Bond, 2nd ed. (Cornell University Press, Ithaca, 1940).
11. J. K. Gregory, D. C. Clary, K. Liu, M. G. Brown, and R. J. Saykally, Science 275, 814 (1997).
12. Y. Tu and A. Laaksonen, Chem. Phys. Lett. 329, 283 (2000).
13. P. L. Silvestrelli and M. Parrinelo, Phys. Rev. Lett. 82, 3308 (1999).
14. K. S. Kim, B. J. Minh, U. S. Choi, and K. Lee, J. Chem. Phys. 91, 6649 (1992).
15. G. Maroulis, J. Chem. Phys. 113, 1813 (2000).
16. L. Jensen, M. Swart, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 117, 3316 (2002).
17. T. K. Ghanty and S. K. Ghosh, J. Chem. Phys. 118, 8547 (2003).
18. M. Yang, P. Senet, and C. Van Alsenoy, Int. J. Quantum Chem. 101, 535 (2005).
19. P. Senet, M. Yang, and C. Van Alsenoy, Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability (Imperial College Press, London, in press).
20. P. Senet, M. Yang, P. Delarue, S. Lagrange, and C. Van Alsenoy, Lecture Series on Computer and Computational Science, 3, 234 (2005).
21. B. Guillot, J. Mol. Liq. 101, 219 (2002).
22. P. Ren, and J. W. Ponder, J. Phys. Chem. B 107, 5933 (2003).
23. C. J. Burnham, J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
24. T. J. Geise and D. M. York. J. Chem. Phys. 120, 9903 (2004).
25. R. F. W. Bader, Chem. Rev. (Washington, D.C.) 91, 893 (1991).
26. K. A. Bode and J. Applequist, J. Phys. Chem. 100, 17820 (1996).
27. B. Ma, J. H. Lii, and N. L. Allinger, J. Comput. Chem. 21, 813 (2000).
28. J. R. Maple and C. S. Ewig, J. Chem. Phys. 115, 4981 (2001).
29. A. J. Stone, Chem. Phys. Lett. 83, 233 (1981).
30. M. E. Zitto, M. C. Caputo, and M. B. Ferraro, J. Chem. Phys. 114, 4053 (2001).
31. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
32. B. Rousseau, A. Peeters, and C. Van Alsenoy, Chem. Phys. Lett. 324, 189 (2000).
33. E. R. Davidson, and S. Chakravorty, Theor. Chim. Acta 83, 319 (1992).
34. E. N. Maslen, and M. A. Spackman, Aust. J. Phys. 38, 273 (1985).
35. R. F. Nalewajski, E. Switka, and A. Michalak, Int. J. Quantum Chem. 87, 198 (2002).
36. K. B. Wibert, and P. R. Rablen, J. Comput. Chem. 14, 1504 (1993).
37. M. Mandado, C. Van Alsenoy, and R. A. Mosquera, J. Phys. Chem. A 109, 8624 (2005).
38. P. W. Ayers, R. C. Morrison, and R. K. Roy, J. Chem. Phys. 116, 8731 (2002).
39. F. De Proft, R. Vivas-Reyes, A. Peeters, C. Van Alsenoy, and P. Geerlings, J. Comput. Chem. 24, 463 (2003).
40. R. K. Roy, J. Phys. Chem. 107, 10428 (2003).
41. G. Boon, F. De Proft, C. Van Alsenoy, P. Bultinck, and P. Geerlings, J. Phys. Chem. 107, 11120 (2003).
42. P. Geerlings, G. Boon, C. Van Alsenoy, and F. De Proft, Int. J. Quantum Chem. 101, 722 (2005).
43. J. F. Harrison, J. Phys. Chem. A 109, 5492 (2005).
44. J. L. Dodds, R. McWeeny, W. T. Raynes, and J. P. Riley, Mol. Phys. 33, 611 (1977).
45. P. Senet, J. Chem. Phys. 105, 6471 (1996).
46. M. in het Panhuis, P. L. A. Popelier, R. W. Munn, and J. G. Ángyán, J. Chem. Phys. 114, 7951 (2001).
47. R. Chelli, M. Pagliai, P. Procacci, G. Cardini, and V. Schettino, J. Chem. Phys. 122, 74504 (2005).
48. O. Gálvez, P. C. Gómez, and L. F. Pacios, J. Chem. Phys. 115, 11166 (2001).
49. O. Gálvez, P. C. Gómez, and L. F. Pacios, J. Chem. Phys. 118, 4878 (2003).
50. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
51. A. van der Vaart and J. K. M. Merz, J. Chem. Phys. 116, 7380 (2001).
52. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
53. W. F. Murphy, J. Chem. Phys. 67, 5877 (1977).
54. S. S. Xantheas and T. H. Dunning, J. Chem. Phys. 99, 8774 (1993).
55. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).