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Simulation of volume polarization in reaction field theory

J. Chem. Phys. 110, 8012 (1999); doi:10.1063/1.478729

Issue Date: 22 April 1999

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Daniel M. Chipman
Radiation Laboratory, University of Notre Dame, Notre Dame, Indiana 46556
In the reaction field theory of solvation, penetration of charge density outside the cavity nominally enclosing the solute leads to a volume polarization that contributes in addition to the commonly recognized surface polarization. In principle the exact volume polarization charge density is spread everywhere outside the cavity, but its effect can be closely and concisely simulated by a certain additional surface polarization charge density. Formal comparison is made to conductorlike screening models, and it is found that these improve on common approaches that neglect volume polarization by automatically including the simulation of volume polarization. A revised method to numerically determine this simulation is also described. ©1999 American Institute of Physics.
History: Received 14 September 1998; accepted 28 January 1999
Permalink: http://link.aip.org/link/?JCPSA6/110/8012/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.-b
    Physical chemistry Specific chemical reactions; reaction mechanisms
  • 82.20.-w
    Physical chemistry Chemical kinetics
  • YEAR: 1999

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (44)
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  1. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
  2. C. J. Cramer and D. G. Truhlar, in Solvent Effects and Chemical Reactivity, edited by O. Tapia and J. Bertrán (Kluwer, Dordrecht, 1996), p. 1.
  3. M. Born, Z. Phys. 1, 45 (1920).
  4. J. G. Kirkwood, J. Chem. Phys. 2, 351 (1934).
  5. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
  6. C. J. F. Böttcher, Theory of Electric Polarization (Elsevier, Amsterdam, 1973).
  7. S. Yomosa, J. Phys. Soc. Jpn. 35, 1738 (1973).
  8. O. Tapia and O. Goscinski, Mol. Phys. 29, 1653 (1975).
  9. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
  10. M. Szafran, M. M. Karelson, A. R. Katritzky, J. Koput, and M. Zerner, J. Comput. Chem. 14, 371 (1993).
  11. B. Mennucci and J. Tomasi, J. Chem. Phys. 106, 5151 (1997).
  12. D. M. Chipman, J. Chem. Phys. 106, 10194 (1997).
  13. J. Jortner and C. A. Coulson, Mol. Phys. 24, 451 (1961).
  14. M. D. Newton, J. Phys. Chem. 79, 2795 (1975).
  15. D. M. Chipman, J. Chem. Phys. 104, 3276 (1996).
  16. C.-G. Zhan, J. Bentley, and D. M. Chipman, J. Chem. Phys. 108, 177 (1998).
  17. C.-G. Zhan and D. M. Chipman, J. Chem. Phys. 109, 10543 (1998).
  18. C.-G. Zhan and D. M. Chipman, J. Chem. Phys. 110, 1611 (1999).
  19. A. Klamt and G. Schüürmann, J. Chem. Soc., Perkin Trans. 2 , 799 (1993).
  20. A. Klamt, J. Phys. Chem. 99, 2224 (1995).
  21. J. Andzelm, C. Kölmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995).
  22. A. Klamt, J. Phys. Chem. 100, 3349 (1996).
  23. A. Klamt and V. Jonas, J. Chem. Phys. 105, 9972 (1996).
  24. K. Baldridge and A. Klamt, J. Chem. Phys. 106, 6622 (1997).
  25. A. Klamt, V. Jonas, T. Bürger, and J. C. W. Lohrenz, J. Phys. Chem. A 102, 5074 (1998).
  26. T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995).
  27. T. N. Truong and E. V. Stefanovich, J. Chem. Phys. 103, 3709 (1995).
  28. T. N. Truong and E. V. Stefanovich, J. Phys. Chem. 99, 14700 (1995).
  29. E. V. Stefanovich and T. N. Truong, Chem. Phys. Lett. 244, 65 (1995).
  30. T. N. Truong, U. N. Nguyen, and E. V. Stefanovich, Int. J. Quantum Chem., Symp. 30, 403 (1996).
  31. E. V. Stefanovich and T. N. Truong, J. Chem. Phys. 105, 2961 (1996).
  32. T. N. Truong, T.-T. T. Truong, and E. V. Stefanovich, J. Chem. Phys. 107, 1881 (1997).
  33. E. V. Stefanovich and T. N. Truong, J. Phys. Chem. B 102, 3018 (1998).
  34. E. V. Stefanovich, A. I. Boldyrev, T. N. Truong, and J. Simons, J. Phys. Chem. B 102, 4205 (1998).
  35. B. Mennucci, E. Cancès, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997).
  36. V. Barone and M. Cossi, J. Phys. Chem. A 102, 1995 (1998).
  37. A. A. Rashin and K. Namboodiri, J. Phys. Chem. 91, 6003 (1987).
  38. R. Cammi and J. Tomasi, J. Chem. Phys. 100, 7495 (1994).
  39. J. B. Foresman, T. A. Keith, K. B. Wiberg, J. Snoonian, and M. J. Frisch, J. Phys. Chem. 100, 16098 (1996).
  40. V. I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 15, 48 (1975).
  41. B. Delley, J. Comput. Chem. 17, 1152 (1996).
  42. V. I. Lebedev, Russ. Acad. Sci. Dokl. Math. 45, 587 (1992).
  43. S. Wolfram, The Mathematica Book (Wolfram, Champaign, 1996).
  44. J. Bentley, J. Phys. Chem. A 102, 6043 (1998).

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