The hierarchy of localization basins: A tool for the understanding of chemical bonding exemplified by the analysis of the VOx and VO+x (x = 1-4) systems

Theoretical Chemistry Accounts

Volumn 105, Issue 4-5, 2001, Pages 299-308

  Calatayud, M ^a   Andres J ^a   Beltran A ^a   Silvi, B ^b  

^a UNIVERSITAT JAUME I   (Spain)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

Bonding; Clusters; Electron localization function; Topological analysis; Vanadium oxides

Indexed keywords

EID: 0035627397     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140000241     Document Type: Article

References (22)

1. Becke AD, Edgecombe KE (1990) J Chem Phys 92: 5397
2. Savin A, Nesper R, Wengert S, Fässler TF (1997) Angew Chem Int Ed Engl 36: 1809
3. Lewis GN (1916) J Am Chem Soc 38: 762
4. Lewis GN (1966) Valence and the structure of atoms and molecules. Dover, New York
5. Gillespie RJ, Nyholm RS (1957) Q Rev Chem Soc 11: 339
6. Gillespie RJ (1972) Molecular geometry. Van Nostrand Reinhold, London
7. Gillespie RJ, Robinson EA (1996) Angew Chem Int Ed Engl 35: 495
8. Silvi B, Savin A (1994) Nature 371: 683
9. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford
10. Savin A, Silvi B, Colonna F (1996) Can J Chem 74: 1088
11. Noury S, Colonna F, Savin A, Silvi B (1998) J Mol Struct 450: 59
12. Krokidis X, Noury S, Silvi B (1997) J Phys Chem A 101: 7277
13. Fuster F, Silvi B (2000) Chem Phys 252: 279
14. Mezey PG (1993) Can J Chem 72: 928
15. Kohout M, Savin A (1996) Int J Quantum Chem 60: 875
16. Fuster F, Silvi B (2000) Theor Chem Acc 104: 13
17. Fuster F, Sevin A, Silvi B (2000) J Phys Chem A 104: 852
18. Fuster F, Sevin A, Silvi B (2000) J Comput Chem 21: 509
19. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Peterson GA, Montgomery JA, Raghavachari K, Al-Laham MA, Zakrzewski VG, Ortiz JV, Foresman JB, Cioslowski J, Stefanov BB, Nanayakkara A, Challacombe M, Peng CY, Ayala PY, Chen W, Wong MW, Andres JL, Replogle ES, Gomperts R, Martin RL, Fox DJ, Binkley JS, Defrees DJ, Baker J, Stewart JP, Head-Gordon M, Gonzalez C, Pople JA (1995) GAUSSIAN94, revision B1. Gaussian, Pittsburg, Pa
20. Lee C, Yang RG, Parr RG (1988) Phys Rev B 37: 785
21. Becke AD (1993) J Chem Phys 98: 5648
22. Rassolov VA, Pople JA, Ratner MA, Windus TL (1998) J Phys Chem 109: 1223