Atomic dipole moments calculated using analytical molecular second-moment gradients

Journal of Chemical Physics

Volumn 120, Issue 22, 2004, Pages 10368-10378

  Solheim, Harald ^a   Ruud, Kenneth ^a   Åstrand, Per Olof ^b  

^a UNIVERSITY OF TROMSØ   (Norway)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; COMPUTER SIMULATION; ELECTRIC CHARGE; ION EXCHANGE; MATHEMATICAL MODELS; MOLECULAR ORIENTATION; TENSORS; WATER;

ATOMS IN MOLECULES (AIM); CAR-PARRINELLO SIMULATIONS; CHARGE DISTRIBUTION; GENERALIZED ATOMIC POLAR TENSORS (GAPT);

MOLECULAR DYNAMICS;

EID: 2942668433     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1738631     Document Type: Article

References (80)

1. E. S. Fois, M. Sprik, and M. Parrinello, Chem. Phys. Lett. 223, 411 (1994).
2. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996).
3. B. Chen, J. M. Park, I. Ivanov, G. Tabacchi, M. L. Klein, and M. Parrinello, J. Am. Chem. Soc. 124, 8534 (2002).
4. S. J. Weiner, P. A. Kollman, D. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986).
5. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983).
6. J. Hermans, H. J. C. Berendsen, W. F. van Gunsteren, and J. P. M. Postma, Biopolymers 23, 1513 (1984).
7. C. E. Dykstra, Chem. Rev. 93, 2339 (1993).
8. G. Náray-Szabó and G. G. Ferenczy, Chem. Rev. 95, 829 (1995).
9. O. Engkvist, P.-O. Ästrand, and G. Karlström, Chem. Rev. 100, 4087 (2000).
10. P.-O. Åstrand, P. Linse, and G. Karlström, Chem. Phys. 191, 195 (1995).
11. J.-C. Soetens and C. Millot, Chem. Phys. Lett. 235, 22 (1995).
12. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
13. A. J. Stone, in Advances in Biomolecular Simulations, edited by R. Lavery, J.-L. Rivail, and J. Smith (AIP Woodbury, NY, 1991).
14. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
15. F. de Proft, J. M. L. Martin, and P. Geerlings, Chem. Phys. Lett. 250, 393 (1996).
16. P.-O. Åstrand, K. Ruud, K. V. Mikkelsen, and T. Helgaker, J. Phys. Chem. A 102, 7686 (1998).
17. B. T. Thole and P. Th. van Duijnen, Theor. Chim. Acta 63, 209 (1983).
18. G. Karlström, P. Linse, A. Wallqvist, and B. Jönsson, J. Am. Chem. Soc. 105, 3777 (1983).
19. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988).
20. G. N. J. Port and A. Pullman, FEBS Lett. 31, 70 (1973).
21. R. Rein, in Intermolecular Interactions: From Diatomics to Biopolymers, edited by B. Pullman (Wiley, New York, 1978).
22. A. J. Stone, Chem. Phys. Lett. 83, 233 (1981).
23. W. A. Sokalski and R. A. Poirier, Chem. Phys. Lett. 98, 86 (1983).
24. A. Wallqvist and G. Karlström, Chem. Scr. 29A, 131 (1989).
25. F. A. Momany, J. Phys. Chem. 82, 592 (1978).
26. G. G. Ferenczy, J. Comput. Chem. 12, 913 (1991).
27. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
28. E. R. Davidson and S. Chakravorty, Theor. Chim. Acta 83, 319 (1992).
29. R. F. Nalewajski and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 97, 8879 (2000).
30. F. De Proft, C. Van Alsenoy, A. Peeters, W. Langenaeker, and P. Geerlings, J. Comput. Chem. 23, 1198 (2002).
31. F. De Proft, R. Vivas-Reyes, A. Peeters, C. van Alsenoy, and P. Geerlings, J. Comput. Chem. 24, 463 (2003).
32. R. F. W. Bader, Atoms in Molecules (Clarendon, Oxford, 1990).
33. H. Sambe, J. Chem. Phys. 58, 4779 (1973).
34. P. Lazzeretti, R. Zanasi, and W. T. Raynes, J. Chem. Phys. 87, 1681 (1987).
35. U. Dinur and A. T. Hagler, J. Chem. Phys. 91, 2949 (1989).
36. J. Cioslowski, J. Am. Chem. Soc. 111, 8333 (1989).
37. J. Cioslowski, Phys. Rev. Lett. 62, 1469 (1989).
38. M. Gussoni, C. Castiglioni, and G. Zerbi, J. Phys. Chem. 88, 600 (1984).
39. P. W. Fowler and A. D. Buckingham, Chem. Phys. 98, 167 (1985).
40. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen et al., computer code DALTON, an ab initio electronic structure program, Release 1.2. See http://www.kjemi.uio.no/software/dalton/dalton.html, 2001.
41. T. U. Helgaker, H. J. Aa. Jensen, and P. Jørgensen, J. Chem. Phys. 182, 6280 (1986).
42. J. Olsen, K. L. Bak, K. Ruud, T. Helgaker, and P. Jørgensen, Theor. Chim. Acta 90, 421 (1995).
43. K. Ruud, T. Helgaker, J. Olsen, P. Jørgensen, and K. L. Bak, Chem. Phys. Lett. 235, 47 (1995).
44. L. E. McMurchie and E. R. Davidson, J. Comput. Phys. 26, 218 (1978).
45. B. Roos, Chem. Phys. Lett. 15, 153 (1972).
46. H. J. Aa. Jensen and P. Jørgensen, J. Chem. Phys. 80, 1204 (1984).
47. U. Dinur and A. T. Hagler, J. Chem. Phys. 91, 2959 (1989).
48. U. Dinur, J. Phys. Chem. 94, 5669 (1990).
49. U. Dinur and A. T. Hagler, J. Comput. Chem. 16, 154 (1995).
50. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
51. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
52. A. K. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1996).
53. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
54. K. Pierloot, B. Dumez, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta 90, 87 (1995).
55. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
56. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
57. K. Ruud, T. Helgaker, and P. Jørgensen, J. Chem. Phys. 107, 10599 (1997).
58. A. D. Buckingham, Adv. Chem. Phys. 12, 107 (1967).
59. J. Cioslowski, T. Hamilton, G. Scuseria, B. A. Hess, Jr., J. Hu, L. J. Schaad, and M. Dupuis, J. Am. Chem. Soc. 112, 4183 (1990).
60. J. Cioslowski, P. J. Hay, and J. P. Ritchie, J. Phys. Chem. 94, 148 (1990).
61. D. C. McKean, A. Kindness, N. Wilkie, and W. F. Murphy, Spectrochim. Acta, Part A 52, 445 (1996).
62. T. Misiaszek and M. M. Szostak, J. Mol. Struct. 526, 303 (2000).
63. J. Martí, Chem. Phys. 265, 263 (2001).
64. A. E. de Oliveira, R. L. A. Haiduke, and R. E. Bruns, J. Phys. Chem. A 104, 5320 (2000).
65. R. L. A. Haiduke, A. E. de Oliveira, and R. E. Burns, J. Phys. Chem. A 106, 1824 (2002).
66. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
67. A. Wallqvist, P. Ahlström, and G. Karlström, J. Phys. Chem. 94, 1649 (1990); 95, 4922(E) (1991).
68. A. Wallqvist, P. Ahlström, and G. Karlström, J. Phys. Chem. 94, 1649 (1990); 95, 4922(E) (1991).
69. C. Millot, J.-C. Soetens, M. T. C. Martins Costa, M. P. Hodges, and A. J. Stone, J. Phys. Chem. A 102, 754 (1998).
70. S. Brdarski, P.-O. Åstrand, and G. Karlström, Theor. Chem. Acc. 105, 7 (2000).
71. P.-O. Åstrand, A. Wallqvist, and G. Karlström, J. Chem. Phys. 100, 1262 (1994).
72. R. J. Gillespie, J. Chem. Educ. 75, 923 (1998).
73. A. Haaland, T. U. Helgaker, K. Ruud, and D. J. Shorokov, J. Chem. Educ. 77, 1076 (2002).
74. R. J. Gillespie, J. Chem. Educ. 78, 1688 (2001).
75. C. F. Matta and R. J. Gillespie, J. Chem. Educ. 79, 1141 (2002).
76. M. D. Harmony, V. W. Laurie, R. L. Kuczkowski, R. H. Schwendeman, D. A. Ramsey, F. J. Lovas, W. J. Lafferty, and A. G. Maki, J. Phys. Chem. Ref. Data 8, 619 (1979).
77. J. C. Owrutsky, N. H. Rosenbaum, L. M. Tack, and R. J. Saykally, J. Chem. Phys. 83, 5338 (1986).
78. J. Gauss and J. F. Stanton, J. Phys. Chem. A 104, 2865 (2000).
79. M. Kitano and K. Kuchitsu, Bull. Chem. Soc. Jpn. 47, 67 (1974).
80. E. R. Andrew and D. Hyndman, Discuss. Faraday Soc. 19, 195 (1955).