Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals

Journal of Computational Chemistry

Volumn 19, Issue 1, 1998, Pages 38-50

  Ferenczy, György G ^a,b   Csonka, Gábor I ^b   Náray Szabó, Gabor ^c   Ángyán, János G ^d  

^a GEDEON RICHTER LTD   (Hungary)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^d Univ Henri Poincaré   (France)

Author keywords

Molecular mechanics; Polar molecular crystals; Quantum mechanics; Self consistent Madelung potential

Indexed keywords

EID: 0001823270     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1096-987x(19980115)19:1<38::aid-jcc3>3.0.co;2-%23     Document Type: Article

References (78)

1. A. J. Pertsin and A. I. Kitaigorodsky, The Atom-Atom Potential Method, Springer-Verlag, Berlin, 1987.
2. G. R. Desiraju, Crystal Engineering: The Design of Organic Solids, Elsevier, Amsterdam, 1989.
3. G. Filippini and A. Gavezzotti, Acta Crystallogr. B, 49, 868 (1993).
4. J. Voogd, J. L. Derissen, and F. B. van Duijneveldt, J. Am. Chem. Soc., 103, 7702 (1981).
5. Z. Berkowitch-Yellin and L. Leiserowitz, J. Am. Chem. Soc., 104, 4052 (1982).
6. D. J. Willock, S. L. Price, M. Leslie, and C. R. A. Catlow, J. Comput. Chem., 16, 628 (1995).
7. D. S. Coombes, S. L. Price, D. J. Willock, and M. Leslie, J. Phys. Chem., 100, 7352 (1996).
8. K. M. Merz, Jr., J. Comp. Chem., 13, 749 (1992).
9. C. Chipot, J. G. Ángyán, B. Maigret, and H. A. Scheraga, J. Phys. Chem., 97, 9788 (1993).
10. C. Chipot, J. G. Ángyán, G. G. Ferenczy, and H. A. Scheraga, J. Phys. Chem., 97, 6628 (1993).
11. S. L. Price and A. J. Stone, J. Chem. Soc. Faraday Trans., 88, 1755 (1992).
12. T. R. Stouch and D.E. Williams, J. Comp. Chem., 13, 622 (1992).
13. C. A. Reynolds, J. W. Essex, and W. G. Richards, J. Am. Chem. Soc., 114, 9075 (1992).
14. T. R. Stouch and D. E. Williams, J. Comp. Chem., 14, 858 (1993).
15. F. Colonna and E.M. Evleth, Chem. Phys. Lett., 212, 665 (1993).
16. J. G. Ángyán and C. Chipot, Int. J. Quantum Chem., 52, 17 (1994).
17. C. Chipot, J. G. Ángyán, B. Maigret, and H. A. Scheraga, J. Phys. Chem., 97, 9797 (1993).
18. C. Gatti, B. Silvi, and F. Colonna, Chem. Phys. Lett., 247, 135 (1995).
19. S. T. Howard, M. B. Hursthouse, C. W. Lehmann, P. R. Mallinson, and C. S. Frampton, J. Chem. Phys., 97, 5616 (1992).
20. R. M. Metzger and J. B. Torrance, J. Am. Chem. Soc., 107, 117 (1985).
21. R. Dovesi, M. Causá, R. Orlando, C. Roetti, and V. R. Saunders, J. Chem. Phys., 92, 7402 (1990).
22. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985).
23. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys., 64, 1045 (1992).
24. G. Kresse and J. Hafner, Phys. Rev. B, 48, 13115 (1993).
25. E. J. Meijer and M. Sprik, J. Chem. Phys., 105, 8684 (1996).
26. J. Bridet, S. Fliszár, S. Odiot, and R. Pick, Int. J. Quantum Chem., 24, 687 (1983).
27. L. Tun and J. J. Dannenberg, J. Phys. Chem., 96, 5819 (1942).
28. P. Popelier, A. T. H. Lenstra, C. van Alsenoy, and H. J. Geise, J. Am. Chem. Soc., 111, 3658 (1489).
29. A. Peeters, C. Van Alsenoy, A. T. H. Lenstra, and H. J. Geise, J. Mol. Struct. (Theochem.), 304, 101 (1944).
30. A. T. H. Lenstra, C. Van Alsenoy, K. Verhulst, and H. J. Geise, Acta Crystallogr. B, 50, 96 (1994).
31. W. A. Sokalski, P. B. Keegstra, S. Roszak, and J. J. Kaufman, Int. J. Quantum Chem.: Quantum Chem. Symp., 24, 51 (1990).
32. Z. Barandiarán, L. Pueyo, and F. Gómez Beltrán, J. Chem. Phys., 78, 4612 (1983).
33. S. Huzinaga, L. Seijo, Z. Barandiarán, and M. Klobukowski, J. Chem. Phys., 86, 2132 (1987).
34. Z. Barandiarán and L. Seijo, J. Chem. Phys., 89, 5739 (1988).
35. L. Seijo and Z. Barandiarán, J. Chem. Phys., 98, 4041 (1993).
36. M. Tsukada, J. Phys. Soc. Jpn., 49, 1183 (1980).
37. J. G. Ángyán and B. Silvi, J. Chem. Phys., 86, 6957 (1987).
38. J. Almlöf and U. Wahlgren, Theor. Chim. Acta, 28, 161 (1973).
39. J. Zyss and G. Berthier, J. Chem. Phys., 77, 3635 (1982).
40. I. Panas, Chem. Phys. Lett., 194, 239 (1992).
41. I. Panas, Acta Crystallogr. A, 49, 881 (1993).
42. J. Li, H-L. Liu, and J. Ladik, Chem. Phys. Lett., 230, 414 (1994).
43. H. Jiao and P. v. R. Schleyer, J, Am. Chem. Soc., 116, 7429 (1994).
44. A. Warshel and M. Levitt, J. Mol. Biol., 103, 227 (1976).
45. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem., 11, 700 (1990).
46. G. G. Ferenczy, J.-L. Rivail, P. R. Surján and G. Náray-Szabó, J. Comput. Chem., 13, 830 (1992).
47. J. G. Ángyán and B. Silvi, In Modelling of Molecular Structures and Properties, J.-L. Rivail, Ed., Elsevier, Amsterdam, 1990, p. 337.
48. J. G. Ángyán, J. Math. Chem., 10, 93 (1992).
49. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4899 (1977).
50. M. J. S. Dewar, E. G. Zoebish, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985).
51. J. J. P. Stewart, J. Comput. Chem., 10, 209 (1989).
52. M. Catti, Acta Crystallogr. A, 34, 974 (1978).
53. A. Gavezzotti and G. Filippini, J. Phys. Chem., 98, 4831 (1994).
54. G. Náray-Szabó and G. G Ferenczy, Chem. Rev., 95, 829 (1995).
55. G. G. Ferenczy and J. G. Ángyán, manuscript in preparation.
56. R. A. Kendall, Jr., T. H. Dunning, and R. J. Harrison, J. Chem. Phys., 96, 6796 (1992).
57. A. Gavezzotti and G. Filippini, in Theoretical Aspects and Computer Modeling of the Molecular Solid State, A. Gavezzotti, Ed., Wiley, New York, 1997, p 97.
58. B. M. Craven, R. K. McMulllan, J. D. Bell, and H. C. Freeman, Acta Crystallogr, B, 33, 2585 (1977).
59. S. Swaminathan, B. M. Craven, and R. K. McMullan, Acta Crystallogr. B, 40, 300 (1984).
60. C. J. Dik-Edixhoven, H. Schenk, and H. van Dermeer, Cryst. Struct. Commun., 2, 23 (1973).
61. T. Ottersen, Acta Chem. Scand. A, 29, 939 (1975).
62. R. J. McClure and B. M. Craven, Acta Crystallogr. B, 29, 1234 (1973).
63. H. H. Cady and A. C. Larson, Acta Crystallogr., 18, 485 (1965).
64. R. F. Stewart, Acta Crystallogr., 23, 23 (1967).
65. R. E. Marsh, E. Ubell, and H. E. Wilcox, Acta Crystallogr., 15, 35 (1962).
66. M. Ehrenberg, Acta Crystallogr., 19, 698 (1965).
67. B. H. Bracher and R. W. H. Small, Acta Crystallogr., 23, 410 (1967).
68. F. L. Hirshfeld and H. Hope, Acta Crystallogr. B, 36, 406 (1980).
69. G. I. Csonka, J. Comput. Chem., 14, 895 (1993).
70. V. Buss, J. Messinger, and N. Heuser, QCPE Bull., 11, 5 (1991).
71. J. S. Chickos, In Molecular Structure and Energetics, vol. 2, J. F. Liebman and A. Greenberg, Eds., VCH, New York, 1987, p. 67, quoted in ref. 7.
72. P. Jiménez, M. V. Roux, C. Turrión, and F. Gomis, J. Chem. Thermodyn., 19, 985 (1987).
73. H. G. M. De Wit, J. C. Van Miltenburg, and C. G. De Kruif, J. Chem. Thermodyn., 15, 651 (1983).
74. D. Rinaldi and J.-L. Rivail, Theor. Chim. Acta., 32, 57 (1973).
75. J.-L. Rivail and D. Rinaldi, Chem. Phys., 18, 233 (1976).
76. D. Rinaldi, F. Ruiz-López, and J.-L. Rivail, J. Chem. Phys., 78, 834 (1983).
77. D. Rinaldi, P. E. Hoggan, and A. Cartier, GEOMOS: SemiEmpirical SCF System for Dealing with Solvent Effects and Solid Surface Adsorption, QCPE, Indiana University, Bloomington, IN, Program 584, 1989; QCPE Bull., 9, 128 (1989).
78. D. Rinaldi, P. E. Hoggan, and A. Cartier, GEOMOS: SemiEmpirical SCF System for Dealing with Solvent Effects and Solid Surface Adsorption, QCPE, Indiana University, Bloomington, IN, Program 584, 1989; QCPE Bull., 9, 128 (1989).