Bond indices in solids: Extended analytical model

Journal of Computational Chemistry

Volumn 32, Issue 14, 2011, Pages 3114-3121

  Ponec, Robert ^a  

^a INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

Author keywords

bond indices; bonding in solids; metallic bond

Indexed keywords

ANALYTICAL MODEL; BOND INDICES; ELECTRON SHARING; METALLIC BONDS; METALLIC SOLIDS; PERIODICAL STRUCTURE;

COMPUTER SIMULATION; MATHEMATICAL MODELS;

MODELS;

LITHIUM;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ALGORITHMS; ELECTRONS; LITHIUM; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 80052021977     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21898     Document Type: Article

References (31)

1. Ch. Kittel, Introduction to Solid State Physics, 7th ed.; J. Wiley & Sons: New York, 1996.
2. W. A. Harrison, Electronic structure and the properties of solids. The physics of Chemical Bond; Dover Publications: New York, 1989.
3. P. A. Cox, The electronic structure and Chemistry of Solids; Oxford University Press: Oxford, 1987.
4. R. Hoffmann, Solids and Surfaces. A Chemist's view of bonding in extended structures; Wiley VCH: New York, 1988.
5. R. Hoffmann, Angew Chem Int Ed Eng 1987, 26, 846.
6. R. Bochicchio, H. F. Reale, J Phys B: At Mol Opt Phys 1993, 26, 4871.
7. B. Silvi, C. Gatti, J Phys Chem A 2000, 104, 947.
8. V. P. Smirnov, R. A. Evarestov, D. E. Usvyat, Int J Quant Chem 2002, 88, 642.
9. R. A. Evarestov, V. P. Smirnov, D. E. Usvyat, Theor Chem Acc 2005, 114, 19.
10. I. Mayer, M. Knapp-Mohammady, S. Suhai, Chem Phys Lett 2004, 389, 34.
11. R. Ponec, Theor Chem Acc 2005, 114, 208.
12. A. Baranov, M. Kohout, J Comp Chem 2011, 32, 2064.
13. L. Pauling, Proc R Soc London Ser A 1949, 196, 23.
14. R. Mulliken, J Chem Phys 1955, 23, 1833.
15. K. B. Wiberg, Tetrahedron 1968, 24, 1083.
16. I. Mayer, Chem Phys Lett 1983, 270, 97.
17. R. F. W. Bader, Atoms in Molecules. A Quantum Theory; Clarendon press: Oxford, 1994.
18. R. F. W. Bader, M. E. Stephens, J Am Chem Soc 1975, 97, 7391.
19. R. Ponec, F. Uhlik, J Mol Struct (THEOCHEM) 1997, 391, 159.
20. J. Poater, M. Sola, M. Duran, X. Fradera, J Phys Chem A 2001, 105, 2052.
21. A. J. Dekker, Solid state physics; Prentice-Hall: Englewood Cliffs, NJ, 1957, Ch. 10.
22. A. B. Sannigrahi, T. Kar, Chem Phys Lett 1990, 173, 569.
23. K. C. Mundim, M. Giambiagi, M. S. Giambiagi, J Phys Chem 1994, 98, 6118.
24. R. Ponec, F. Uhlik, Croat Chem Acta 1996, 69, 941.
25. R. Bochicchio, R. Ponec, A. Torre, L. Lain, Theor Chem Acc 2001, 105, 292.
26. L. Pauling, Phys Rev 1938, 15, 87.
27. L. Pauling, J Solid State Chem 1984, 54, 297.
28. R. Ponec, F. Uhlík, J Mol Struct (THEOCHEM) 1997, 391, 159.
29. R. Ponec, I. Mayer, J Phys Chem A 1997, 101, 1738.
30. T. Kar, E. Sanchez-Marcos, Chem Phys Lett 1992, 192, 14.
31. P. Bultinck, R. Ponec, S. Van Damme, J Phys Org Chem 2005, 18, 706.