Gaussian fluctuation formula for electrostatic free‐energy changes in solution
作者： Ronald M. Levy , Mahfoud Belhadj , Douglas B. Kitchen
DOI: 10.1063/1.460813
关键词:
摘要: Linear‐response theory is used to derive a microscopic formula for the free‐energy change of solute‐solvent system in response charge distribution solutes. The expresses solvent polarization energy as quadratic function changes partial charges at atomic centers solute atoms. average electrostatic potential sites and second moment fluctuations these enter parameters formula. These can be obtained from computer simulations reference with fixed results then compared explicit corresponding processes or experiment. provides definition dielectric combined plus which related standard formulas response. A simple numerical example involving simula...
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