Electron delocalization and bond formation under the ELF framework

Theoretical Chemistry Accounts

Volumn 128, Issue 4, 2011, Pages 411-418

  Contreras Garcia J ^a   Recio, J M ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Bond formation; Chemical bonding; Electron delocalization; Electron localization function

Indexed keywords

EID: 79952189176     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0828-1     Document Type: Article

References (45)

1. Krokidis X, Noury S, Silvi B (1997) J Phys Chem A 101: 7277.
2. Savin A, Silvi B, Colonna F (1996) Can J Chem 74: 1088.
3. Becke AD, Edgecombe KE (1990) J Chem Phys 92: 5397.
4. Savin A, Jepsen O, Flad J, Andersen L, Preuss H (1992) Angew Chem Int Ed Engl 31: 187.
5. Savin A, Nesper R, Wengert S, Fässler TF (1997) Angew Chem Int Ed Engl 36: 1809.
6. Savin A, Becke AD, Flad J, Nesper R, Preuss H, von Schnering HG (1991) Angew Chem Int Ed Engl 30: 409.
7. von Weizsäcker CF (1935) Z Phys 96: 431.
8. Burdett JK, McCormick TA (1998) J Phys Chem A 102: 6366.
9. Nalewajski RF (2005) J Phys Chem A 109: 10038.
10. Dobson JF (1991) J Chem Phys 94: 4328.
11. Kohout M, Pernal K, Wagner FR, Grin Y (2004) Theor Chem Acc 112: 453.
12. Kohout M, Pernal K, Wagner FR, Grin Y (2005) Theor Chem Acc 113: 287.
13. Silvi B (2003) J Phys Chem A 107: 3081.
14. Matito E, Silvi B, Durán M, Solá M (2006) J Chem Phys 125: 024301.
15. Silvi B, Savin A (1994) Nature 371: 683.
16. Häussermann U, Wengert S, Nesper R (1994) Angew Chem Int Ed Engl 33: 2069.
17. Martín Pendás A, Francisco E, Blanco MA (2008) Chem Phys Lett 454: 396.
18. Calatayud M, Andrés J, Beltrán A, Silvi B (2001) Theor Chem Acc 105: 299.
19. Kohout M, Wagner FR, Grin Y (2002) Theor Chem Acc 108: 150.
20. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford.
21. Zoury S, Krokidis X, Fuster F, Silvi B (1999) Comput Chem 23: 597. See also: http://www. jussieu. fr/silvi.
22. Contreras-García J, Martín Pendás A, Silvi B, Recio JM (2009) J Chem Theory Comp 5: 164.
23. Heitler W, London F (1927) Z Phys 44: 455.
24. Goddard WA, Wilson CW Jr (1972) Theor Chim Acta (berl.) 26: 211.
25. Ruedenberg K (1962) Rev Mod Phys 34: 326.
26. Ponec R, Yuzhakov G, Cooper DL (2003) J Phys Chem A 107: 2100.
27. Fradera X, Austen MA, Bader RFW (1999) J Phys Chem A 103: 304.
28. Mayer I (2007) Faraday Discuss 135: 131.
29. Cooper DL, Ponec R (2008) Phys Chem Chem Phys 10: 1319.
30. Contreras-García J, Martín Pendás A, Silvi B, Recio JM (2009) J Phys Chem B 113, 1068.
31. Wiberg KB (1968) Tetrahedron 24: 1083.
32. de Giambiagi MS, Giambiagi M, Jorge FE (1985) Theor Chim Acta 68: 337.
33. Feinberg MJ, Ruedenberg K (1970) J Chem Phys 54: 1495.
34. Putz MV (2005) Int J Quantum Chem 105: 1.
35. Savin A (2005) J Chem Sci 117: 473.
36. Savin A (2005) J Molec Struct 727: 127.
37. Silvi B, Gatti C (2000) J Phys Chem A 104: 947.
38. Kohout M (2004) Int J Quantum Chem 97: 651.
39. Daudel R, Brion H, Odiot S (1955) J Chem Phys 23: 2080.
40. Kitaura K, Morokuma K (1976) Int J Quant Chem 10: 325.
41. Bickelhaupt FM, Baerends EJ (2000) Rev Comput Chem 15: 1.
42. Johnson HS (1960) Adv Chem Phys 3: 131.
43. Ponec R, Cooper DL (2007) Faraday Discuss 135: 31.
44. Ponec R, Yuzhakov G, Cooper DL (2003) J Phys Chem A 107: 2100.
45. Fässler TF, Savin A (1997) Chem Unserer Zeit 31: 110.