Accuracy of typical approximations in classical models of intermolecular polarization

Journal of Chemical Physics

Volumn 128, Issue 1, 2008, Pages

  Söderhjelm, Pär ^a   Öhrn, Anders ^a   Ryde, Ulf ^a   Karlström, Gunnar ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; DIMERS; ELECTRIC FIELD EFFECTS; MATHEMATICAL MODELS; MOLECULAR MECHANICS;

INTERMOLECULAR POLARIZATION; INTRAMOLECULAR COUPLING;

POLARIZATION;

EID: 38049162158     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2814240     Document Type: Article

References (46)

1. S. W. Rick and S. J. Stuart, in Reviews in Computational Chemistry, edited by, K. B. Lipowitz, and, D. B. Boyd, (Wiley-VCH, New York, 2002), Vol. 18, p. 89.
2. A. J. Stone, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978500102901 56, 1065 (1985).
3. G. J. Williams and A. J. Stone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1594722 119, 4620 (2003).
4. A. J. Misquitta and A. J. Stone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2150828 124, 024111 (2006).
5. J. G. ngyán, G. Jansen, M. Loos, C. Hättig, and B. A. Heß, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(94)87056-X 219, 267 (1994).
6. F. Dehez, C. Chipot, C. Millot, and J. G. ngyán, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00224-X 338, 180 (2001).
7. L. Gagliardi, R. Lindh, and G. Karlström, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1778131 121, 4494 (2004).
8. T. J. Giese and D. M. York, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1756583 120, 9903 (2004).
9. A. Krishtal, P. Senet, M. Yang, and C. Van Alsenoy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2210937 125, 034312 (2006).
10. A. Nilsson, H. Ogasawara, M. Cavalleri, D. Nordlund, M. Nyberg, P. Wernet, and L. G. M. Pettersson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1879752 122, 154505 (2005).
11. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560100211 10, 325 (1976).
12. W. J. Stevens and W. H. Fink, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(87)80143-4 139, 15 (1987).
13. P. S. Bagus, K. Hermann, and C. W. J. Bauschlicher, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447215 80, 4378 (1984).
14. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr00031a008 94, 1887 (1994).
15. J. M. Cullen, Int. J. Quantum Chem. IJQCB2 0020-7608 25, 193 (1991).
16. P. Ren and J. W. Ponder, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp027815+ 107, 5933 (2003).
17. O. Engkvist, P.-O. Åstrand, and G. Karlström, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr9900477 100, 4087 (2000).
18. W. Chen and M. S. Gordon, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp960694r 100, 14316 (1996).
19. M. S. Gordon and J. H. Jensen, in Encyclopedia of Computational Chemistry, edited by, H. F. Schaefer, and, P. v. R. Schleyer, (Wiley, Chichester, 1998), p. 3198.
20. R. F. Frey and E. R. Davidson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456408 90, 5555 (1989).
21. K. Morokuma, Acc. Chem. Res. ACHRE4 0001-4842 10.1021/ar50116a004 10, 294 (1977).
22. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00874-X 313, 701 (1999).
23. D. G. Fedorov and K. Kitaura, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20496 28, 222 (2007).
24. J.-P. Piquemal, A. Marquez, O. Parisel, and C. Giessner-Prettre, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20242 26, 1052 (2005).
25. R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740588 23, 1833 (1955).
26. P.-O. Löwdin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747632 18, 365 (1950).
27. A. J. Stone and M. Alderton, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978500102891 56, 1047 (1985).
28. A. Reed, L. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr00088a005 88, 899 (1988).
29. R. F. W. Bader, Atoms in Molecules (Clarendon, Oxford, 1990).
30. J. Cioslowski, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00204a001 111, 8333 (1989).
31. M. Ferraro, M. Caputo, and P. Lazzeretti, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476890 109, 2987 (1988).
32. F. B. van Duijneveldt, in Molecular Interactions, edited by, S. Scheiner, (Wiley, Chichester, 1997), p. 81.
33. G. Karlström and A. Sadlej, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00573859 61, 1 (1982).
34. J. G. C. M. van Duijneveldt-van de Rijdt and F. B. van Duijneveldt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463856 97, 5019 (1992).
35. P. Salvador, X. Fradera, and M. Duran, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481703 112, 10106 (2000).
36. J. Bentley, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp981760n 102, 6043 (1998).
37. P. Söderhjelm, J. W. Krogh, G. Karlström, U. Ryde, and R. Lindh, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20632 28, 1083 (2007).
38. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01120130 77, 291 (1990).
39. T. H. Dunning Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
40. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464303 98, 1358 (1993).
41. P. Söderhjelm, G. Karlström, and U. Ryde, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2206182 124, 244101 (2006).
42. G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03)00109-5 28, 222 (2003).
43. V. Veryazov, P.-O. Widmark, L. Serrano-Andŕs, R. Lindh, and B. O. Roos, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20166 100, 626 (2004).
44. See EPAPS Document No. E-JCPSA6-127-310746, containing a table with detailed results for the large data set. This document can be reached through a direct link in the online article HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
45. G. A. Kaminski, H. A. Stern, B. J. Berne, and R. A. Friesner, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0301103 108, 621 (2004).
46. A. Serr and R. R. Netz, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.21121 106, 2960 (2006).