Continuum estimates of rotational dielectric friction and polar solvation

Journal of Chemical Physics

Volumn 106, Issue 4, 1997, Pages 1545-1555

  Maroncelli, Mark ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; CORRELATION METHODS; DYES; ELECTROSTATICS; FRICTION; MATHEMATICAL MODELS; PERMITTIVITY; POLARIZATION; POLYNOMIALS; SOLVENTS;

COUMARIN; DEBYE APPROXIMATION; DIELECTRIC FRICTION; NEE-ZWANZIG THEORY; ROTATIONAL MOTION; SOLUTE; SOLVATION;

MOLECULAR DYNAMICS;

EID: 0030829182     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473276     Document Type: Article

References (58)

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43. In Ref. 8 we employed the f(x)=(x-1)/(x+2) reaction field factor, which has the same solvent dependence but which differs by a an overall scale factor from the one used here. (See Ref. 32.)
44. c=2.
45. The simulations in Ref. 3 and M. Maroncelli, J. Chem. Phys. 94, 2084 (1991); H. X. Zhou, B. Bagchi, A. Papazyan, and M. Maroncelli, ibid. 97, 9311 (1992) provide some examples of this need for an "expanded" solute cavity. In addition, modern classical and quantum mechanical calculations of realistic solutes in continuum fluids all use a similar solvent-excluded volume to achieve agreement to experimental solvation energies. See, for example the review by C. J. Cramer and D. G. Truhlar, Reviews in Computational Chemistry (VCH, New York, 1995), Vol. 6.
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