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Volumn 105, Issue 16, 1996, Pages 6818-6832

Electronically adiabatic reaction field approach to solvation. I. Theoretical formulation via multipole expansion in a fluctuating cavity

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EID: 0000449422     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472531     Document Type: Article
Times cited : (55)

References (94)
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    • el does not account for the exchange effects between the solute and solvent
    • el does not account for the exchange effects between the solute and solvent.
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    • CS.
    • CS.
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    • edited by S. M. Kay and A. Maitland Academic, London
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    • note
    • el. See Ref. 10(a) for details.
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    • For an extensive list of references on the solute electronic structure calculations via the reaction field methods, see Refs. 2, 8(c), 9, 10(a), and 16(b)
    • For an extensive list of references on the solute electronic structure calculations via the reaction field methods, see Refs. 2, 8(c), 9, 10(a), and 16(b).
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    • (b) 100, 1392 (1996);
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    • edited by C. G. Kuper and G. D Whitfield Plenum, New York
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    • coul(r), where n is the solvent number density and U is the solute-solvent Coulombic interaction. This is a mild generalization of a similar expression proposed for nonpolar solvents; B. Linder and D Hoernschemeyer, J. Chem. Phys. 46, 784 (1967);
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    • a would require significantly improved MD statistics in the cavity region.
    • a would require significantly improved MD statistics in the cavity region.
  • 93


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