Multipole model for the electron group functions method

Journal of Physical Chemistry A

Volumn 113, Issue 42, 2009, Pages 11406-11415

  Tchougreeff A L ^a   Tokmachev, A M ^b   Dronskowski, R ^b  

^a INDEPENDENT UNIVERSITY OF MOSCOW   (Russian Federation)

^b RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON GROUP FUNCTIONS; ELECTRON GROUPS; HYDROGEN BOND NETWORKS; HYDROGEN FLUORIDE; INTERATOMIC INTERACTIONS; LOCAL CONCEPT; MOLECULAR SYSTEMS; MULTIPOLES; NUMERICAL CHARACTERISTICS; NUMERICAL EFFICIENCY; PARAMETRIZATIONS; SEMI-EMPIRICAL; SLATER DETERMINANTS; WATER CLUSTER;

BOND STRENGTH (CHEMICAL); COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; ELECTRONS; HYDROGEN; QUANTUM CHEMISTRY; WATER ANALYSIS; WAVE FUNCTIONS;

FUNCTIONAL GROUPS;

EID: 70350337898     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905744z     Document Type: Article

References (46)

1. Hoffmann, R.; Shaik, S.; Hiberty, P. C. Acc. Chem. Res. 2003, 36, 750-756.
2. Goedecker, S. Rev. Mod. Phys. 1999, 71, 1085-1123.
3. Wu, S. Y.; Jayanthi, C. S. Phys. Rep. 2002, 358, 1-74.
4. Tchougréeff, A. L.; Tokmachev, A. M. In Advanced Topics in Theoretical Chemical Physics; Maruani, J., Lefebvre, R., Brändas, E., Eds.; Kluwer: Dordrecht, The Netherlands, 2003; pp 207-246.
5. Ruedenberg, K. Rev. Mod. Phys. 1962, 34, 326-376.
6. Cui, Q.; Guo, H.; Karplus, M. J. Chem. Phys. 2002, 117, 5617-5631.
7. Daniels, A. D.; Millam, J. M.; Scuseria, G. E. J. Chem. Phys. 1997, 107, 425-431.
8. York, D. M.; Lee, T. S.; Yang, W. T. Phys. Rev. Lett. 1998, 80, 5011-5014.
9. Anikin, N. A.; Anisimov, V. M.; Bugaenko, V. L.; Bobrikov, V. V.; Andreyev, A. M. J. Chem. Phys. 2004, 121, 1266-1270.
10. Stewart, J. J. P. Int., J. Quantum Chem. 1996, 58, 133-146.
11. McWeeny, R. Proc. R. Soc. London. A 1959, 253, 242-259.
12. Soudackov, A. V.; Tchougréeff, A. L.; Misurkin, I. A. Theor. Chim. Acta 1992, 83, 389-416.
13. Tokmachev, A. M.; Tchougréeff, A. L. J. Comput. Chem. 2001, 22, 752-764.
14. Tokmachev, A. M.; Tchougréeff, A. L. J. Phys. Chem. A 2003, 107, 358-365.
15. Tokmachev, A. M.; Tchougréeff, A. L. Int. J. Quantum Chem 2001, 85, 109-117.
16. Tokmachev, A. M.; Tchougréeff, A. L. Int. J. Quantum Chem 2006, 106, 571-587.
17. Tokmachev, A. M.; Tchougréeff, A. L. J. Phys. Chem. A 2005, 109, 7613-7620.
18. Dewar, M. J. S.; Thiel, W. Theor. Chim. Acta (Bert.) 1977, 46, 89-104.
19. Arai, T. J. Chem. Phys. 1960, 33, 95-98.
20. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899-4907, 4907-4917.
21. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E.; Stewart, J. J. P. J. Am. Chem. Soc 1985, 107, 3902-3909.
22. Stewart, J. J. P. J. Mol. Model. 2007, 13, 1173-1213.
23. Tchougréeff, A. L.; Tokmachev, A. M. Int. J. Quantum Chem. 2004, 96, 175-184.
24. Tchougréeff, A. L. J. Mol. Struct. (THEOCHEM) 2003, 630, 243-263.
25. Dewar, M. J. S.; Hojvat (Sabelli), N. L. J. Chem. Phys. 1961, 34, 1232-1236.
26. Klopman, G. J. Am. Chem. Soc. 1964, 86, 4550-4557.
27. Tchougréeff, A. L. J. Struct. Chem. 2007, 48, S32-S54.
28. Tutte, T.; Thiel, W. Phys. Chem. Chem. Phys. 2008, 10, 2159-2166.
29. Tchougréeff, A. L.; Tokmachev, A. M.; Dronskowski, R. Manuscript to be published.
30. Bernai, J. D.; Fowler, R. H. J. Chem. Phys. 1933, 1, 515-548.
31. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209-220, 221-264.
32. Rzepa, H. S.; Yi, M. J. Chem. Soc., Perkins Trans. 1990, 2, 943-951.
33. Jurema, M. W.; Shields, G. C. J. Comput. Chem. 1993, 14, 89-104.
34. Csonka, G. I.; Ángyán, J. G. J. Mol. Struct. (THEOCHEM) 1997, 393, 31-38.
35. Dyke, T. R.; Mack, K. M.; Muenter, J. S. J. Chem. Phys. 1977, 66, 498-510.
36. Tachikawa, H. J. Chem. Phys. Lett. 2003, 370, 188-196.
37. Klopper, W.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Duijneveldt, F. B. Phys. Chem. Chem. Phys. 2000, 2, 2227-2234.
38. Lee, C.; Sosa, C.; Planas, M.; Novoa, J. J. J. Chem. Phys. 1996, 104, 7081-7085.
39. Re, S.; Osamura, Y.; Suzuki, Y.; Schaefer, H. F., III. J. Chem. Phys. 1998, 109, 973-977.
40. Re, S. J. Phys. Chem. A 2001, 105, 9725-9735.
41. Kuo, J.-L.; Klein, M. L. J. Chem. Phys. 2004, 120, 4690-4695.
42. Odde, S.; Mhin, B. J.; Lee, S.; Lee, H. M.; Kim, K. S. J. Chem. Phys. 2004, 120, 9524-9535.
43. Yang, X.; Castleman, A. W., Jr. J. Am. Chem. Soc 1989, 111, 6846-6847.
44. Wu, C.-C.; Lin, C.-K.; Chang, H.-C.; Jiang, J.-C.; Kuo, J.-L.; Klein, M. L. J. Chem. Phys. 2005, 122, 074315.
45. Anick, D. J. J. Phys. Chem. A 2006, 110, 5135-5143.
46. Smith, A.; Vincent, M. A.; Hillier, I. H. J. Phys. Chem. A 1999, 103, 1132-1139.