Information theory thermodynamics of molecules and their Hirshfeld fragments

Journal of Physical Chemistry A

Volumn 105, Issue 31, 2001, Pages 7391-7400

  Nalewajski, Roman F ^a,b   Parr, Robert G ^b  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b University of North Carolina at Chapel Hill   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ENTROPY; GROUND STATE; INFORMATION THEORY; THERMODYNAMICS;

HIRSHFELD FRAGMENTS; MOLECULAR DENSITY;

MOLECULAR DYNAMICS;

EID: 0035833816     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004414q     Document Type: Article

References (36)

1. Nalewajski, R. F.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 8879.
2. Shannon, C. F. Bell System Technol. J. 1948, 27, 379, 623.
3. Kullback, S. Information Theory and Statistics; Wiley: New York, 1959.
4. Mathai, A. M.; Rathie, P. N. Basic Concepts in Information Theory and Statistics; Wiley: New York, 1975.
5. Sears, S. B., Ph.D. Thesis, University of North Carolina, 1980.
6. Sears, S. B.; Parr, R. G.; Dinur, U. Israel J. Chem. 1980, 19, 165.
7. Jaynes, E. T. Phys. Rev. 1957, 106, 620.
8. Kullback, K.; Leibler, R. A. Ann. Math. Stat. 1951, 22, 79.
9. Fisher, R. A. Proc. Cambridge Philos. Soc. 1925, 22, 700.
10. Pfeiffer, P. E. Concepts of Probability Theory; Dover: New York, 1979.
11. Hirshfeld, F. L. Theor. Chim. Acta (Ber.) 1977, 44, 129.
12. Nalewajski, R. F. J. Phys. Chem. A 2000, 104, 11940.
13. Nalewajski, R. F.; Jug, K. J. Phys. Chem. A Submitted.
14. Nalewajski, R. F.; Loka, R. Theor. Chem. Acc. 2001, 105, 374.
15. For a comparison of the Hirshfeld AIM charges for typical diatomics, see also: Jug, K.; Maksic, Z. B. In Theoretical Models of Chemical Bonding, Part 3: Molecular Spectroscopy, Electronic Structure, and Intramolecular Interactions; Maksic, Z. B., Ed.; Springer-Verlag: Berlin, 1991; p 235.
16. Hohenberg, P.; Kohn, W. 1964, 136, B864.
17. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989.
18. Callen, H. B. Thermodynamics: an Introduction to the Physical Theories of Equilibrium Thermostatis and Irreversible Thermodynamics; Wiley: New York, 1962.
19. Ghosh, S. K.; Berkowitz, M.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1984, 81, 8018.
20. Nagy, A.; Parr, R. G. Indian Acad. Sci (Chem. Sci) 1994, 106, 217.
21. Cox, D. R.; Hinkley, D. Theoretical Statistics; Chapman and Hall: London, 1974.
22. Ayers, P. W. J. Chem. Phys. 2000, 113, 10886.
23. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 69, 4431.
24. Nalewajski, R. F.; Korchowiec, J. Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity; World-Scientific: Singapore, 1997.
25. Nalewajski, R. F. Int. J. Quantum Chem. 1998, 69, 591.
26. Nalewajski, R. F. Adv. Quantum Chem. 2000, 38, 217.
27. Zhao, Q.; Parr, R. G. Phys. Rev. A 1992, 46, 237
28. Zhao, Q.; Parr, R. G. J. Chem Phys. 1993, 98, 543.
29. Zhao, Q.; Morrison, R. C.; Parr, R. G. Phys. Rev. A 1994, 50, 2138.
30. Capitani, J. F.; Nalewajski, R. F.; Parr, R. G. J. Chem. Phys. 1982, 76, 568.
31. Nalewajski, R. F.; Parr, R. G. J. Chem. Phys. 1982, 77, 399. The principle in eqs 69 and 70 of this paper is a maximum principle, not a minimum principle.
32. Lieb, E. Int. J. Quantum Chem. 1983, 24, 243.
33. Colonna, F.; Savin, A. J. Chem. Phys. 1999, 110, 2828.
34. Levy, M. Proc. Natl. Acad. Sci. U.S.A. 1979, 76, 6062.
35. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
36. Parr, R. G.; Wang, Y. A. Phys. Rev. A 1997, 55, 3226.