Charge density treatment of the molecule-charge interaction and its relation to the electrical component of hydrogen bonding: Accuracy and distance dependence

Journal of Molecular Structure: THEOCHEM

Volumn 766, Issue 2-3, 2006, Pages 93-104

  Qian, Weili ^a   Krimm, Samuel ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Charge density function; Electrical interaction; Hydrogen bonding; Interaction energy and force

Indexed keywords

EID: 33746779371     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.03.044     Document Type: Article

References (32)

1. Dinur U. Chem. Phys. Lett. 192 (1992) 399
2. Hermansson K. J. Phys. Chem. A 106 (2002) 4695
3. Li X., Liu L., and Schlegel H.B. J. Am. Chem. Soc. 124 (2002) 9639
4. Qian W., and Krimm S. J. Phys. Chem. A 106 (2002) 11663
5. Chocholousova, Spirko V., and Hobza P. Phys. Chem. Chem. Phys. 6 (2004) 37
6. Liu S., and Dykstra C.E. J. Phys. Chem. 90 (1986) 3097
7. Dannenberg J.J., Haskamp L., and Masunov A. J. Phys. Chem. A 103 (1999) 7083
8. Qian W., and Krimm S. J. Phys. Chem. A 106 (2002) 6628
9. Pejov L., and Hermansson K. J. Chem. Phys. 119 (2003) 313
10. Stone A.J. The Theory of Intermolecular Forces (1996), Clarendon, Oxford (Chapter 2)
11. Fowler P.W., and Buckingham A.D. Chem. Phys. Lett. 176 (1991) 11
12. Kosov D.S., and Popelier P.L.A. J. Phys. Chem. A 104 (2000) 7339
13. Popelier P.L.A., and Rafat M. Chem. Phys. Lett. 376 (2003) 148
14. Freitag M.A., Gordon M.S., Jensen J.H., and Stevens W.J. J. Chem. Phys. 112 (2000) 7300
15. Piquemal J.P., Gresh N., and Giessner-Prettre C. J. Phys. Chem. A 107 (2003) 10353
16. Gu Y., Kar T., and Scheiner S. J. Am. Chem. Soc. 121 (1999) 9411
17. Zierkiewicz W., Jurecka P., and Hobza P. Chem. Phys. Chem. 6 (2005) 609
18. Masunov A., Dannenberg J.J., and Contreras R.H. J. Phys. Chem. A 105 (2001) 4737
19. Feynman R.P. Phys. Rev. 56 (1939) 340
20. Qian W., and Krimm S. J. Phys. Chem. A 109 (2005) 5608
21. Dykstra C.E. J. Phys. Chem. A 107 (2003) 4196
22. Dykstra C.E. J. Mol. Struct. (Theochem) 683 (2004) 147
23. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford Univ, New York
24. Savin A., Colonna F., and Pollet R. Int. J. Quantum Chem. 93 (2003) 166
25. Morita A., and Kato S. J. Am. Chem. Soc. 119 (1997) 4021
26. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Jr. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, gaussian 98, revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
27. Peng C., Ayala P.Y., Schlegel H.B., Frisch, and M.J. Comput. Chem. 17 (1998) 49
28. Karpfen A., and Kryachko E.S. J. Phys. Chem. A 107 (2003) 9724
29. Alabugin I.V., Manoharan M., Peabody S., and Weinhold F. J. Am. Chem. Soc. 125 (2003) 5973
30. Karpfen A., and Kryachko E.S. Chem. Phys. 310 (2005) 77
31. Hobza P., and Havlas Z. Chem. Rev. 100 (2000) 4253
32. van der Veken B.J., Herrebout W.A., Szostak R., Shchepkin D.N., Havlas Z., and Hobza P. J. Am. Chem. Soc. 123 (2001) 12290