Comparison of density functional and Hartree-Fock average local ionization energies on molecular surfaces

International Journal of Quantum Chemistry

Volumn 69, Issue 4, 1998, Pages 607-613

  Politzer, Peter ^a   Abu Awwad, Fakher ^a   Murray, Jane S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000576580     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)69:4<607::AID-QUA18>3.0.CO;2-W     Document Type: Review

References (44)

1. R. S. Mulliken, J. Chem. Phys. 2, 782 (1934).
2. R. P. Iczkowski and J. L. Margrave, J. Am. Chem. Soc. 83, 3547 (1961).
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
4. B. Fricke, J. Chem. Phys. 84, 862 (1986).
5. P. Politzer, J. S. Murray, M. E. Grice, T. Brinck, and S. Ranganathan, J. Chem. Phys. 95, 6699 (1991).
6. P. Sjoberg, J. S. Murray, T. Brinck, and P. Politzer, Can. J. Chem. 68, 1440 (1990).
7. T. A. Koopmans, Physica 1, 104 (1933).
8. R. F. W. Bader, M. T. Carroll, J. R. Cheeseman, and C. Chang, J. Am. Chem. Soc. 109, 7968 (1987).
9. J. S. Murray, T. Brinck, and P. Politzer, J. Mol. Struct. (Theochem) 255, 271 (1992).
10. O. Exner, Correlation Analysis of Chemical Data (Plenum Press, New York, 1988).
11. C. Hansch, A. Leo, and R. W. Taft, Chem. Rev. 91, 165 (1991).
12. T. Brinck, J. S. Murray, and P. Politzer, J. Org. Chem. 56, 5012 (1991).
13. J. S. Murray, T. Brinck, and P. Politzer, Int. J. Quant. Chem., Quant. Biol. Symp. 18, 91 (1991).
14. J. S. Murray, T. Brinck, M. E. Grice, and P. Politzer, J. Mol. Struct. (Theochem) 256, 29 (1992).
15. T. Brinck, J. S. Murray, and P. Politzer, Int. J. Quantum Chem. 48, 73 (1993).
16. J. S. Murray and P. Politzer, in Theoretical Organic Chemistry, C. Parkanyi, Ed. (Elsevier, Amsterdam, 1997), Chap. 7.
17. A. Nagy, R. G. Parr, and S. Liu, Phys. Rev. A 53, 3117 (1996).
18. S. K. Ghosh, M. Berkowitz, and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 81, 8028 (1984).
19. J. S. Murray, J. M. Seminario, P. Politzer, and P. Sjoberg, Int. J. Quantum Chem., Quantum Chem. Symp. 24, 645 (1990).
20. A. D. Walsh, Trans. Faraday Soc. 45, 179 (1949).
21. N. H. Cromwell and M. A. Graff, J. Org. Chem. 17, 414 (1952).
22. K. B. Wiberg, Rec. Chem. Prog. 26, 143 (1965).
23. K. B. Wiberg, G. M. Lampuran, R. P. Ciula, D. S. Connor, P. Schertler, and J. Lavanish, Tetrahedron 21, 2749 (1965).
24. M. Charton, in Chemistry of the Alkenes, J. Zabicky, Ed. (Wiley-Interscience, New York, 1970), Vol. 3, Chap. 10.
25. R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
26. E. S. Kryachko and E. V. Ludeña, Density Functional Theory of Many Electron Systems (Kluwer, Dordrecht, The Netherlands, 1990).
27. S. B. Trickey, Ed., Density-Functional Theory of Many-Fermion Systems (Academic Press, Orlando, FL, 1990).
28. J. K. Labanowski and J. W. Andzelm, Ed., Density-Functional Methods in Chemistry (Springer-Verlag, New York, 1991).
29. D. E. Ellis, Ed., Density-Functional Theory of Molecules, Clusters and Solids (Kluwer, Dordretcht, The Netherlands, 1994).
30. J. M. Seminario and P. Politzer, Ed., Modern Density Functional Theory (Elsevier, Amsterdam, 1995).
31. R. G. Parr and W. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).
32. J. M. Seminario, Ed., Recent Developments and Applications of Modern Density Functional Theory (Elsevier, Amsterdam, 1996).
33. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
34. J. P. Perdew, in Density Functional Methods in Physics, R. M. Dreizler and J. da Providencia, Eds. (Plenum Press, New York, 1985), p. 265.
35. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).
36. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
37. M. Yoshimine and A. D. McLean, Int. J. Quant Chem. Symp. 1, 313 (1967); A. D. McLean and M. Yoshimine, Tables of Linear Molecular Wave Functions (IBM Corp., San Jose, CA, 1967).
38. M. Yoshimine and A. D. McLean, Int. J. Quant Chem. Symp. 1, 313 (1967); A. D. McLean and M. Yoshimine, Tables of Linear Molecular Wave Functions (IBM Corp., San Jose, CA, 1967).
39. P. K. Ghosh, Introduction to Photoelectron Spectroscopy (Wiley-Interscience, New York, 1983), Table 5.3.
40. J. P. Perdew and M. R. Norman, Phys. Rev. B 26, 5445 (1982).
41. J. J. P. Stewart, J. Comp. Chem. 10, 221 (1989); D. R. Lide, Ed., Handbook of Chemistry and Physics, 71st ed. (CRC Press, Boca Raton, FL, 1990).
42. J. J. P. Stewart, J. Comp. Chem. 10, 221 (1989); D. R. Lide, Ed., Handbook of Chemistry and Physics, 71st ed. (CRC Press, Boca Raton, FL, 1990).
43. R. T. Morrison and R. N. Boyd, Organic Chemistry, 3rd ed. (Allyn and Bacon, Boston, 1973).
44. F. A. Carey and R. J. Sundberg, Advanced Organic Chemistry, Part A: Structure and Mechanisms (Plenum Press, New York, 1977).