The ELF Perspective of chemical bonding

The Chemical Bond: Fundamental Aspects of Chemical Bonding

Volumn 9783527333141, Issue , 2014, Pages 345-382

  Grin, Yuri ^a   Savin, Andreas ^b   Silvi, Bernard ^c  

^a Dresden   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

Chemical Bonding; Electronic structure; Eletron localization function; Topological analysis

Indexed keywords

CHEMICAL ANALYSIS; CHEMICAL BONDS; COMPUTATIONAL CHEMISTRY; QUANTUM THEORY; TOPOLOGY;

ATOMIC INTERACTIONS; CHEMICAL BONDINGS; ELECTRON LOCALIZATION FUNCTION; ELECTRON PAIR; ELECTRONIC.STRUCTURE; ELETRA LOCALIZATION FUNCTION; IN-BUILDINGS; LOCALIZATION FUNCTIONS; QUANTUM-MECHANICAL CALCULATION; TOPOLOGICAL ANALYSIS;

ELECTRONIC STRUCTURE;

EID: 84926398393     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527664696.ch10     Document Type: Chapter

References (76)

1. Lewis, G.N. (1916) J. Am. Chem. Soc., 38, 762-786.
2. Mátyus, E., Hutter, J., Müller-Herold, U. and Reiher, M. (2011) Phys. Rev. A, 83, 052512.
3. Linnett, J.W. (1961) J. Am. Chem. Soc., 83, 2643-2653.
4. Gillespie, R.J. and Nyholm, R.S. (1957) Q. Rev. Chem. Soc., 11, 339-380.
5. Artmann, K. (1946) Z. Naturf., 1, 426-432.
6. Schubert, K. (1964) Kristallstrukturen zweikomponentiger Phasen, Springer-Verlag, Berlin, Göttingen, Heidelberg.
7. Scemama, A., Caffarel, M. and Savin, A. (2007) J. Comput. Chem., 28, 442.
8. Lüchow, A. and Petz, R. (2011) J. Comput. Chem., 32, 2619-2626.
9. Daudel, R. (1953) C.R. Acad. Sci., 237, 601-603.
10. Bader, R.F.W. (1990) Atoms in Molecules:A Quantum Theory, Oxford University Press, Oxford.
11. Savin, A. (2005) J. Chem. Sci., 117, 473-475.
12. Ramberg, P. (2000) Int. J. Philos. Chem., 6, 35-61.
13. Silvi, B. and Savin, A. (1994) Nature, 371, 683-686.
14. Savin, A., Silvi, B. and Colonna, F. (1996) Can. J. Chem., 74, 1088-1096.
15. Beltrán, A., Andrés, J., Noury, S. and Silvi, B. (1999) J. Phys. Chem. A, 103, 3078-3088.
16. Chamorro, E., Fuentalba, P. and Savin, A. (2003) J. Comput. Chem., 24, 496-504.
17. Grimwood, D.J., Bytheway, I. and Jayatilaka, D. (2003) J. Comput. Chem., 24, 470-483.
18. Tsirelson, V. and Stash, A. (2002) Chem. Phys. Lett., 351, 142-148.
19. Almbladh, C.O. and Pedroza, A.C. (1984) Phys. Rev. A, 29, 2322.
20. Kohout, M. and Savin, A. (1997) J. Comput. Chem., 18, 1431-1439.
21. Gadre, S.R., Kulkarni, S.A. and Pathak, R.K. (1993) J. Chem. Phys., 98, 3574-3576.
22. Fuentealba, P. (1998) Int. J. Quant. Chem., 69, 559-565.
23. Shaik, S.S., Maitre, P., Sini, G. and Hiberty, P.C. (1992) J. Am. Chem. Soc., 114, 7861-7866.
24. Raub, S. and Jansen, G. (2001) Theor. Chem. Acc., 106, 223-232.
25. Kohout, M., Pernal, K., Wagner, F.R. and Grin, Y. (2004) Theor. Chem. Acc., 112, 453-459.
26. Kohout, M., Pernal, K., Wagner, F.R. and Grin, Y. (2005) Theor. Chem. Acc., 113, 287-293.
27. Matito, E., Silvi, B., Duran, M. and Solá, M. (2006) J. Chem. Phys., 125, 024301.
28. Feixas, F., Matito, E., Duran, M., Solá, M. and Silvi, B. (2010) J. Chem. Theory Comput., 6, 2736-2742.
29. Sagar, R.P., Ku, A.C.T., Vedene, H., Smith, J. and Simas, A.M. (1988) J. Chem. Phys., 88, 4367-4374.
30. Shi, Z. and Boyd, R.J. (1988) J. Chem. Phys., 88, 4375-4377.
31. Kohout, M., Savin, A. and Preuss, H. (1991) J. Chem. Phys., 95, 1928-1942.
32. Gillespie, R.J., Noury, S., Pilmé, J. and Silvi, B. (2004) Inorg. Chem., 43, 3248-3256.
33. Anderson, J.B. (2001) J. Chem. Phys., 115, 4546.
34. Kellner, R. Berger, N. Stöckle, R. Vaas, K. Söylemez, S. Pfitzner, A. Binder, H. Hönle, W. Grin, Yu. Burkhardt, A. Schultheiss, M. Wedig, U. Nuß, J. von Schnering, H. G. Borrmann, H. and Simon, S. (1997) in Advances in Boron Chemistry (ed. W. Siebert), The Royal Society of Chemistry, Cambridge, pp. 38-45.
35. Gonzalez, C. and Schlegel, H.B. (1989) J. Chem. Phys., 90, 2154-2161.
36. Krokidis, X., Noury, S. and Silvi, B. (1997) J. Phys. Chem. A, 101, 7277-7282.
37. Polo, V., Andres, J., Berski, S., Domingo, L.R. and Silvi, B. (2008) J. Phys. Chem. A, 112, 7128-7136.
38. Andrés, J., Berski, S., Domingo, L.R., Polo, V. and Silvi, B. (2011) Curr. Org. Chem., 15, 3566-3575.
39. Krokidis, X., Goncalves, V., Savin, A. and Silvi, B. (1998) J. Phys. Chem. A, 102, 5065-5073.
40. Polo, V., Gonzalez-Navarrete, P., Silvi, B. and Andrés, J. (2008) Theor. Chem. Acc., 120, 341-349.
41. Berski, S., Andrés, J., Silvi, B. and Domingo, L. (2003) J. Phys. Chem. A, 107, 6014-6024.
42. Savin, A., Becke, A.D., Flad, J., Nesper, R., Preuss, H. and von Schnering, H.G. (1991) Angew. Chem., Int. Ed. Engl., 30, 409-412.
43. Savin, A., Jepsen, O., Flad, J., Andersen, O.K., Preuss, H. and von Schnering, H.G. (1992) Angew. Chem., Int. Ed. Engl., 31, 187-188.
44. Savin, A., Nesper, R., Wengert, S. and Fässler, T.F. (1997) Angew. Chem., Int. Ed. Engl., 36, 1808-1832.
45. van Schilfgarde, M., Paxton, T.A., Jepsen, O., Andersen, O.K. and Krier, G. (1994) Program TB-LMTO, Max-Planck-Institut für Festkörperforschung, Stuttgart.
46. Kohout, M. (2002) PhD thesis, University Stuttgart.
47. Häussermann, U., Wengert, S. and Nesper, R. (1994) Angew. Chem., Int. Ed. Engl., 33, 2069-2072.
48. Ormeci, A., Rosner, H., Wagner, F.R., Kohout, M. and Grin, Yu. (2006) J. Phys. Chem. A, 110, 1100-1105.
49. Silvi, B. and Gatti, C. (2000) J. Phys. Chem., 104, 947-953.
50. Gu, Q.F., Krauss, G., Grin, Yu. and Steurer, W. (2009) Phys. Rev. B, 79, 134121.
51. Baranov, A.V. and Kohout, M. (2008) J. Comput. Chem., 29, 2161-2171.
52. Kohout, M. (2004) Int. J. Quant. Chem., 97, 651-658.
53. Ormeci, A. and Grin, Yu. (2011) Isr. J. Chem., 51, 1304-1313.
54. Kniep, R. (1996) in Chemistry, Structure and Bonding of Zinlt Phases and Ions (ed. S. Kauzlarich), VCH Publishers, Weinheim, pp. xvii-xxx.
55. Klemm, W. and Bussmann, E. (1963) Z. Anorg. Allg. Chem., 319, 297-311.
56. Schäfer, H., Eisenmann, B. and Müller, W. (1973) Angew. Chem., 85, 742-777.
57. Pearson, W.B. (1964) Acta Crystallogr., 17, 1-15.
58. Wengert, S. and Nesper, R. (1998) Z. Anorg. Allg. Chem., 624, 1801-1806.
59. Fässler, T.F. (2003) Chem. Soc. Rev., 32, 80-86.
60. Leithe-Jasper, A., Schnelle, W., Rosner, H., Baenitz, M., Rabis, A., Gippius, A.A., Morozova, E.N., Borrmann, H., Burkhardt, U., Ramlau, R., Schwarz, U., Mydosh, J.A. and Grin, Yu. (2004) Phys. Rev. B, 70, 214418.
61. Kohout, M., Wagner, F.R. and Grin, Yu. (2002) Theor. Chem. Acc., 108, 150-156.
62. Grin, Yu., Armbrüster, M., Kohout, M., Leithe-Jasper, A., Schwarz, U., Wedig, U. and von Schnering, H.G. (2006) J. Solid State Chem., 179, 1707-1719.
63. Grin, Yu. and Nesper, R. (2011) Z. Kristallogr., 226, 692-710.
64. Grin, Yu., Wedig, U. and von Schnering, H.G. (1995) Angew. Chem., Int. Ed. Engl., 34, 1204-1206.
65. Diner, S. and Claverie, P. (1976) in Localization and Delocalization in Quantum Chemistry, Vol. II (eds O. Chalvet, R. Daudel, S. Diner and J.P. Malrieu), Reidel, Dordrecht, pp. 395-448.
66. Cancés, E., Keriven, R., Lodier, F. and Savin, A. (2004) Theor. Chem. Acc., 111, 373-380.
67. Francisco, E., Martin Pendás, A. and Blanco, M. (2008) Comput. Phys. Commun., 178, 621-634.
68. Pilme, J. and Piquemal, J.-P. (2008) J. Comput. Chem., 29, 1440-1449.
69. Martin Pendás, A., Blanco, M.A. and Francisco, E. (2004) J. Chem. Phys., 120, 4581-4592.
70. Martin Pendás, A., Francisco, E. and Blanco, M. (2008) Chem. Phys. Lett., 454, 396-403.
71. Parr, R.G. and Yang, W. (1984) J. Am. Chem. Soc., 106, 4049-4050.
72. von Weizsäcker, C.F. (1935) Z. Phys., 96, 431-458.
73. Burnus, T., Marques, M.A.L. and Gross, E.K.U. (2005) Phys. Rev. A, 71, 010501(R).
74. Dobson, J.F. (1993) J. Chem. Phys., 98, 8870.
75. Abraham, R.H. and Shaw, C.D. (1992) Dynamics: The Geometry of Behavior, Addison-Wesley, Redwood City, CA.
76. Abraham, R.H. and Marsden, J.E. (1994) Foundations of Mechanics, Addison-Wesley, Redwood City, CA.