Integral Equation Calculation of Solvent Activation Free Energies for Electron and Proton Transfer Reactions

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Abstract:

The extended reference interaction site method RISM integral equation theory is applied to calculate the solvent activation free energy for the Fe2Fe3 electron transfer and a model proton transfer reaction in water. In the case of the electron transfer, the calculated free energy is found to be within a few percent of an existing computer simulation result. In the case of the proton transfer reaction, the agreement with simulation is not as good, but still reasonable.

Author(s):
Bhattacharya-kodali, Indrani ; Voth, Gregory
Author Organization(s):
PENNSYLVANIA UNIV PHILADELPHIA DEPT OF CHEMISTRY
Descriptive Note:
Technical rept. May 93-May 94,
Pagination:
0022

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release
Distribution Statement:
Approved For Public Release; Distribution Is Unlimited.

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
TR-3
Contract/Grant Number(s):
N00014-92-J-1243
Monitor Series:
ONR
 Subject Terms
Joint Capability Areas:
JCA_1.2_Force Preparation; JCA_1_Force Support
Modernization Areas:
Microelectronics
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
*ACTIVATION, *PROTONS, *IRON, *SOLVENTS, *FREE ENERGY, *INTEGRAL EQUATIONS, *ELECTRONS, SIMULATION, ELECTRON TRANSFER, CHEMICAL REACTIONS, CHARGE TRANSFER, MODELS, INTERACTIONS, COMPUTERS, WATER
Field(s)/Group(s):
Physical Chemistry, Electricity and Magnetism, Atomic and Molecular Physics and Spectroscopy, Thermodynamics
Keyword(s):
CALCULATION, RISM(REFERENCE INTERACTION SITE METHOD), MOLECULAR DYNAMICS
Report Date:
1993 Nov 04