Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

Chemical Physics Letters

Volumn 461, Issue 4-6, 2008, Pages 353-359

  Fux, Samuel ^a   Kiewisch, Karin ^a   Jacob, Christoph R ^a   Neugebauer, Johannes ^a   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; DISCRETE FOURIER TRANSFORMS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; PROBABILITY DENSITY FUNCTION;

COORDINATION BONDS; DATIVE BONDS; DENSITY-FUNCTIONAL (DF); DENSITY-FUNCTIONAL THEORY (DFT); ELECTRON DENSITIES; ELECTRON DENSITY DISTRIBUTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 48749088373     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.07.038     Document Type: Article

References (50)

1. Bader R. Atoms in Molecules (1990), Clarendon Press, Oxford
2. Geerlings P., De Proft F., and Langenaeker W. Chem. Rev. 103 (2003) 1793
3. R.F. Nalewaski, P.W. Ayers, R.G. Parr, From Molecular Structure to Chemical Reactivity: The Density-Functional Perspective, Oxford University Press, Oxford, in press.
4. Scherer W., and McGrady G.S. Angew. Chem., Int. Ed. 43 (2004) 1782
5. Eickerling G., Mastalerz R., Herz V., Himmel H.-J., Scherer W., and Reiher M. J. Chem. Theory Comput. 3 (2007) 2182
6. Eickerling G., and Reiher M. J. Chem. Theory Comput. 4 (2008) 286
7. Reiher M. Found. Chem. 5 (2003) 23
8. Zbiri M., Atanasov M., Daul C., García-Lastra J.M., and Wesolowski T.A. Chem. Phys. Lett. 397 (2004) 441
9. Zbiri M., Daul C., and Wesolowski T.A. J. Chem. Theory Comput. 2 (2006) 1106
10. Wesolowski T.A., and Warshel A. J. Phys. Chem. 97 (1993) 8050
11. Wesolowski T.A. One-electron equations for embedded electron density: challenge for theory and practical payoffs in multilevel modelling of complex polyatomic systems. In: Leszczynski J. (Ed). Computational Chemistry: Reviews of Current Trends vol. 10 (2006), World Scientific, Singapore
12. Kiewisch K., Eickerling G., Reiher M., and Neugebauer J. J. Chem. Phys. 128 (2008) 044114
13. Wesolowski T.A., and Weber J. Chem. Phys. Lett. 248 (1996) 71
14. Iannuzzi M., Kirchner B., and Hutter J. Chem. Phys. Lett. 421 (2006) 16
15. Jacob C.R., Neugebauer J., and Visscher L. J. Comput. Chem. 29 (2008) 1011
16. Govind N., Wang Y.A., da Silva A.J.R., and Carter E.A. Chem. Phys. Lett. 295 (1998) 129
17. Klüner T., Govind N., Wang Y.A., and Carter E.A. Phys. Rev. Lett. 86 (2001) 5954
18. Huang P., and Carter E.A. J. Chem. Phys. 125 (2006) 084102
19. A.S.P. Gomes, C.R. Jacob, L. Visscher, Phys. Chem. Chem. Phys., in press, doi:10.1039/b805739g.
20. Wesolowski T.A. Phys. Rev. A 77 (2008) 012504
21. Wesolowski T.A., Chermette H., and Weber J. J. Chem. Phys. 105 (1996) 9182
22. Wesolowski T.A., and Weber J. Int. J. Quant. Chem. 61 (1997) 303
23. Wesolowski T.A. J. Chem. Phys. 106 (1997) 8516
24. Jacob C.R., Wesolowski T.A., and Visscher L. J. Chem. Phys. 123 (2005) 174104
25. Wesolowski T.A., Ellinger Y., and Weber J. J. Chem. Phys. 108 (1998) 6078
26. Tran F., Weber J., and Wesolowski T.A. Helv. Chim. Acta 84 (2001) 1489
27. Jacob C.R., and Visscher L. J. Chem. Phys. 128 (2008) 155102
28. García-Lastra J.M., Wesolowski T., Barriuso M.T., Aramburu J.A., and Moreno M. J. Phys.: Condens. Mat. 18 (2006) 1519
29. Hong G., Strajbl M., Wesolowski T.A., and Warshel A. J. Comput. Chem. 21 (2000) 1554
30. Neugebauer J., Jacob C.R., Wesolowski T.A., and Baerends E.J. J. Phys. Chem. A 109 (2005) 7805
31. Amsterdam Density Functional Program, Theoretical Chemistry, Vrije Universiteit, Amsterdam, URL: %3chttp://www.scm.com%3e.
32. te Velde G., Bickelhaupt F.M., Baerends E.J., Fonseca Guerra C., van Gisbergen S.J.A., Snijders J.G., and Ziegler T. J. Comput. Chem. 22 (2001) 931
33. Becke A.D. J. Chem. Phys. 98 (1993) 5648
34. Perdew J.P. Phys. Rev. B 33 (1986) 8822
35. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids (1991), Akademie Verlag, Berlin
36. Lembarki A., and Chermette H. Phys. Rev. A 50 (1994) 5328
37. Neugebauer J., Louwerse M.J., Baerends E.J., and Wesolowski T.A. J. Chem. Phys. 122 (2005) 094115
38. Neugebauer J. J. Phys. Chem. B 112 (2008) 2207
39. Neugebauer J. J. Chem. Phys. 126 (2007) 134116
40. Jacob C.R., Neugebauer J., Jensen L., and Visscher L. Phys. Chem. Chem. Phys. 8 (2006) 2349
41. Jacob C.R., and Visscher L. J. Chem. Phys. 125 (2006) 194104
42. Bulo R.E., Jacob C.R., and Visscher L. J. Phys. Chem. A 112 (2008) 2640
43. Katan C., Rabiller P., Lecomte C., Guezo M., Oison V., and Souhassou M. J. Appl. Crystallogr. 36 (2003) 65
44. Wolfram Research, Inc., Mathematica Version 5.2, Wolfram Research, Inc.: Champaign, Illinois, 2005.
45. M. Presnitz, F. Mayer, V. Herz, G. Eickerling, W. Scherer, calc.lap.nb: A Mathematica Script for the Analysis of Charge Density Distributions, Universität Augsburg (Lehrstuhl CPM), 2007.
46. Klooster W.T., Koetzle T.F., Siegbahn P.E.M., Richardson T.B., and Crabtree R.H. J. Am. Chem. Soc. 121 (1999) 6337
47. Lister M.W., and Sutton L.E. Trans. Faraday Soc. 37 (1941) 393
48. Jacob C.R., Beyhan S.M., and Visscher L. J. Chem. Phys. 126 (2007) 234116
49. Farrugia L.J., and Evans C. J. Phys. Chem. A 109 (2005) 8834
50. J.M. García-Lastra, J.W. Kaminski, T.A. Wesolowski, Preprint available at arXiv:physics.chem-ph/0804.0602, 2008.