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Density functional theory of chemical hardness

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Chemical Hardness

Part of the book series: Structure and Bonding ((STRUCTURE,volume 80))

Abstract

The ideas of chemical hardness and chemical softness are reviewed, with special emphasis on the research work done on these concepts at the University of North Carolina at Chapel Hill.

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References

  1. Hohenberg P, Kohn W (1964) Phys. Rev. 136: B864

    Google Scholar 

  2. Parr RG, Yang W (1989) Density Functional Theory of Atoms and Molecules, Oxford, New York

    Google Scholar 

  3. Mulliken RS (1952) J. Am. Chem. Soc. 64: 811

    Google Scholar 

  4. Pearson RG (1963) J. Am. Chem. Soc. 85: 3533

    Google Scholar 

  5. Pearson RG (ed) (1973) Hard and Soft Acids and Bases, Dowden, Hutchinson and Ross, Stroudsburg

    Google Scholar 

  6. Parr RG, Pearson RG (1983) J. Am. Chem. Soc. 105: 7512

    Google Scholar 

  7. Pearson RG This volume, Chap. 1 and references therein

    Google Scholar 

  8. Yang W, Parr RG (1985) Proc. Natl. Acd. Sci. USA, 82: 6723

    Google Scholar 

  9. Ghosh SK, Berkowitz M (1985) J. Chem. Phys. 83: 2976

    Google Scholar 

  10. Berkowitz M, Ghosh SK, Parr RG (1985) J. Am. Chem. Soc. 107: 6811

    Google Scholar 

  11. Berkowitz M, Parr, RG (1988) J. Chem. Phys. 88, 2554

    Google Scholar 

  12. Zhou Z, Parr, RG (1989) J. Am. Chem. Soc. 111, 7371

    Google Scholar 

  13. Pearson RG (1987) J. Chem. Ed. 64: 561

    Google Scholar 

  14. Parr, RG, Chattaraj PJ (1991) J. Am. Chem. Soc. 113: 1854

    Google Scholar 

  15. Chattaraj PK, Lee H, Parr RG (1991) J. Am. Chem. Soc. 113: 1855

    Google Scholar 

  16. Parr RG, Donnelly RA, Levy M, Palke WE (1978) J. Chem. Phys. 68: 3801

    Google Scholar 

  17. Mulliken RS (1934) J. Chem. Phys. 2: 782

    Google Scholar 

  18. Sen KD, JØrgensen CK (1987) Electronegativity. Springer-Verlag, Berlin

    Google Scholar 

  19. Parr RG, Yang W (1984) J. Am. Chem. Soc. 106: 4049

    Google Scholar 

  20. Sanderson RT (1976) Chemical Bonds and Bond Energy, Academic, New York

    Google Scholar 

  21. Parr RG, Bartolotti LJ (1982) J. Am. Chem. Soc. 104: 3801

    Google Scholar 

  22. Yang W, Lee C, Ghosh SK (1985) J. Phys. Chem. 89: 5412.

    Google Scholar 

  23. Mortier WJ, Genechten KV, Gasteiger J (1985) J. Am. Chem. Soc. 107: 829

    Google Scholar 

  24. Mortier WJ, Ghosh SK, Shankar S (1986) J. Am. Chem. Soc. 108: 4315

    Google Scholar 

  25. Mortier WJ In: Reference 18 ( p. 125

    Google Scholar 

  26. Mortier WJ In: Chap. 00. This monograph

    Google Scholar 

  27. Politzer P, Parr RG, Murphy DR (1983) J. Chem. Phys. 79: 3859

    Google Scholar 

  28. Harbola MK, Parr RG, Lee C (1991) J. Chem. Phys. 94: 6055

    Google Scholar 

  29. Fuentealba P, Parr RG (1991) J. Chem. Phys. 94: 5559

    Google Scholar 

  30. Harbola MK, Chattaraj PK, Parr RG (1991) Israel J. Chem. 31: 395

    Google Scholar 

  31. Ghosh SK (1990) Chem. Phys. Lett. 172: 77

    Google Scholar 

  32. Zhou Z, Parr RG, Garst JF (1988) Tetrahedron Lett. 29: 4843

    Google Scholar 

  33. Zhou Z, Parr, RG (1990) J. Am. Chem. Soc. 112: 5720

    Google Scholar 

  34. Chandler D (1987) Introduction to Modern Statistical Mechanics, Oxford, New York

    Google Scholar 

  35. Nalewajski RF (1984) J. Am. Chem. Soc. 106: 944

    Google Scholar 

  36. Berkowitz M (1987) J. Am. Chem. Soc. 109: 4823

    Google Scholar 

  37. Pearson RG (1986) Proc. Natl. Acad. Sci. USA 83: 8440

    Google Scholar 

  38. Zhou Z (1992) Int. Rev. Phys. Chem. 11: 243

    Google Scholar 

  39. Zhou Z, Navangul HV (1990) J. Phys. Org. Chem. 3: 784

    Google Scholar 

  40. Ghosh SK, Parr RG (1987) Theor. Chim. Acta. 72: 379

    Google Scholar 

  41. Parr, RG (1963) Quantum Theory of Molecular Electronic Structure, Benjamin, New York

    Google Scholar 

  42. Shankar S, Parr RG (1985) Proc. Natl. Acad. Sci. USA 82: 264

    Google Scholar 

  43. Yang W, Parr RG, Uytterhoeven L (1987) Phys. Chem. Minerals 15: 191

    Google Scholar 

  44. Harbola MK (1992) Proc. Natl. Acad. Sci. USA 89: 1036

    Google Scholar 

  45. Lee C, Yang W, Parr RG (1988) J. Molec. Structure (Theochem) 163: 305

    Google Scholar 

  46. Nalewajski RF, Korchowiec J, Zhou Z (1988) Int. J. Quantum Chem. S22: 349

    Google Scholar 

  47. Falicov LM, Somorjai GA (1985) Proc. Natl. Acad. Sci. USA 82: 2207

    Google Scholar 

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K. D. Sen

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© 1993 Springer-Verlag

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Chattaraj, P.K., Parr, R.G. (1993). Density functional theory of chemical hardness. In: Sen, K.D. (eds) Chemical Hardness. Structure and Bonding, vol 80. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0036797

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  • DOI: https://doi.org/10.1007/BFb0036797

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-56091-3

  • Online ISBN: 978-3-540-47442-5

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