Charge migration and control of site selective reactivity: The role of covalent and ionic states

Journal of Chemical Physics

Volumn 110, Issue 11, 1999, Pages 5089-5099

  Remacle, F ^a   Levine, R D ^b,c  

^a UNIVERSITY OF LIÈGE   (Belgium)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^c MAX PLANCK INSTITUT FÜR QUANTENOPTIK   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000701295     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478406     Document Type: Article

References (30)

1. J. H. Van Vleck, in Quantum Theory of Atoms, Molecules and the Solid State, edited by P. O. Löwdin (Academic, New York, 1966).
2. P. W. Anderson, Concepts in Solids (Benjamin, Palo Alto, 1971).
3. N. F. Mott, Metal-Insulator Transitions (Taylor & Francis. London, 1990).
4. J. Hubbard, Proc. R. Soc. London, Ser. A 276, 238 (1963).
5. J. Hubbard, Proc. R. Soc. London, Ser. A 277, 237 (1963).
6. J. Hubbard, Proc. R. Soc. London, Ser. A 281, 401 (1964).
7. D. J. Klein and Z. G. Soos, Mol. Phys. 20, 1013 (1971).
8. R. G. Parr, Quantum Theory of Molecular Electronic Structure (Benjamin, New York, 1963).
9. J. Paldus, J. Chem. Phys. 61, 5321 (1974).
10. J. Paldus and M. J. Boyle, Phys. Ser. 21, 295 (1980).
11. J. Paldus, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, Lecture Notes in Chemistry Vol. 22, edited by J. Hinze (Springer, Berlin, 1981), p. 1.
12. F. A. Matsen, J. Chem. Educ. 62, 367 (1985).
13. M. A. Fox and F. A. Matsen, J. Chem. Educ. 62, 477 (1985).
14. R. Weinkauf, P. Schanen, D. Yang, S. Soukara, and E. W. Schlag, J. Phys. Chem. 99, 11255 (1995).
15. R. Weinkauf, P. Schanen, A. Metsala, E. W. Schlag, M. Buergle, and H. Kessler, J. Phys. Chem. 100, 18567 (1996).
16. C. A. Coulson and I. Fischer. Philos. Mag. 40, 386 (1949).
17. R. Weinkauf, E. W. Schlag, T. J. Martinez, and R. D. Levine, J. Phys. Chem. 101, 7702 (1997).
18. F. Remacle, R. D. Levine, and M. A. Ratner, Chem. Phys. Lett. 285, 25 (1998).
19. R. Pauncz, Spin Eigenfunctions: Construction and Use (Plenum, New York, 1979).
20. The more rapid equalization of charge occurs because of the additional mixing of states by the interelectronic repulsion. Physically, a repulsion of charges on the same site will favor a more uniform distribution of charge.
21. H. Feshbach, Ann. Phys. (N.Y.) 19, 287 (1962).
22. R. D. Levine, Quantum Mechanics of Molecular Rate Processes (Clarendon, Oxford, 1969).
23. This is because the threshold for dissociation of a bond in the middle of a peptide ion is higher - Ref. 18. We confirmed that by checking that the states that we endow with a width correlate to the ground electronic state of the products when the bond is allowed to weaken.
24. F. Remacle, M. Munster, V. B. Pavlov-Verevkin, and M. Desouter-Lecomte. Phys. Lett. A 145, 265 (1990).
25. F. Remacle and R. D. Levine, J. Chem. Phys. 104, 1399 (1996).
26. F. Remacle and R. D. Levine, J. Phys. Chem. 100, 7962 (1996).
27. F. Remacle and R. D. Levine, J. Phys. Chem. A 102, 10195 (1998).
28. See Ref. 11.
29. F. A. Matsen, Int. J. Quantum Chem. 10, 511 (1976).
30. D. P. Stevenson, Discuss. Faraday Soc. 10, 35 (1951).