Covalent bond indices and ionicities from similarity measures

Chemical Physics Letters

Volumn 442, Issue 1-3, 2007, Pages 157-163

  Alcoba, Diego R ^a   Bochicchio, Roberto C ^a   Lain, Luis ^b   Torre, Alicia ^b  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT BONDS; MOLECULAR DYNAMICS; NUMERICAL ANALYSIS;

BRAY-CURTIS; COVALENCY; IONICITY; METRIC SPACES;

IONIC STRENGTH;

EID: 34250681399     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.05.068     Document Type: Article

References (35)

1. Bochicchio R.C. J. Mol. Struct. (Theochem) 228 (1991) 209 and references therein
2. Bochicchio R.C. J. Mol. Struct. (Theochem) 228 (1991) 227
3. Davidson E.R. Reduced Density Matrices in Quantum Chemistry (1976), Academic, New York and references therein
4. Bochicchio R.C. J. Mol. Struct. (Theochem) 429 (1998) 229 and references therein
5. Mulliken M.S. J. Chem. Phys. 23 (1955) 1833
6. Wiberg K. Tetrahedron 24 (1968) 1083
7. McWeeny R. Methods of Molecular Quantum Mechanics (1969), Academic, London and references therein
8. Robby K. Mol. Phys. 27 (1974) 81
9. Bader R.F.W. Atoms in Molecules: A Quantum Theory (1994), Oxford University Press, Oxford, UK and references therein
10. Popelier P.L.A. Atoms in Molecules: An Introduction (1999), Pearson Edu., London, UK
11. Yamasaki T., and Goddard III W.A. J. Phys. Chem. A 102 (1998) 2919
12. Fradera X., Austen M.A., and Bader R.F.W. J. Phys. Chem. A 103 (1999) 304
13. Lain L., Torre A., Bochicchio R.C., and Ponec R. Chem. Phys. Lett. 346 (2001) 283
14. Head-Gondon M. Chem. Phys. Lett. 372 (2003) 508
15. Alcoba D.R., Bochicchio R.C., Lain L., and Torre A. Chem. Phys. Lett. 429 (2006) 286
16. Alcoba D.R., Lain L., Torre A., and Bochicchio R.C. J. Chem. Phys. 123 (2005) 144113
17. Alcoba D.R., Bochicchio R.C., Torre A., and Lain L. J. Phys. Chem. A 110 (2006) 9254 and references therein
18. Alcoba D.R., Lain L., Torre A., and Bochicchio R.C. J. Comput. Chem. 27 (2006) 596
19. D.R. Alcoba, A. Torre, R.C. Bochicchio, L. Lain, Theor. Chem. Acc., in press.
20. Cioslowski J. Int. J. Quantum Chem. S24 (1990) 15
21. Cioslowski J. J. Math. Chem. 8 (1991) 169
22. Alcoba D.R., Bochicchio R.C., Massacessi G.E., Lain L., and Torre A. Phys. Rev. A 75 (2007) 012509
23. Reed M., and Simon B. Methods of Modern Mathematical Physics. Functional Analysis vol. 1 (1972), Academic Press, New York
24. Fratev F., Polansky O.E., Mehlhorn A., and Monev V. J. Mol. Struct. (Theochem) 56 (1979) 245
25. Monev V. MATCH Commun. Math. Comput. Chem. 51 (2004) 7 and references therein
26. Cioslowski J., and Mixon S.T. Inorg. Chem. 32 (1993) 3209
27. Chesnut D.B. Chem. Phys. 291 (2003) 141
28. Angyan J.G., Loss M., and Mayer I. J. Phys. Chem. 98 (1994) 5244
29. Fulton R.L., and Mixon S.T. J. Phys. Chem. 97 (1993) 7530
30. Frisch M.J., et al. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
31. Mayer I., and Salvador P. Chem. Phys. Lett. 383 (2004) 368
32. Alcoba D.R., Lain L., Torre A., and Bochicchio R.C. Chem. Phys. Lett. 407 (2005) 379
33. Medrano J.A., and Reale H.F. J. Mol. Struct. (Theochem) 121 (1985) 259
34. Klessinger M. Chem. Phys. 46 (1967) 3261
35. Zhou M., Jin X., and Li J. J. Phys. Chem. A 110 (2006) 10206