ADVANCED DIELECTRIC CONTINUUM MODELS OF SOLVATION, THEIR CONNECTION TO MICROSCOPIC SOLVENT MODELS, AND APPLICATION TO ELECTRON TRANSFER REACTIONS

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Some recent advances in dielectric continuum models for static and dynamic aspects of molecular solvation are discussed, and connections with molecular-level solvent models are noted. The traditional Born-Onsager-Kirkwood (BKO) model is compared to a more flexible model (the so-called frequency-resolved cavity model (FRCM)) which assigns distinct inner and outer solute cavities in accommodating, respectively, the inertialess (optical) and inertial solvent response. Sample calculations of solvent reorganization energy ({lambda}{sub s}) are presented for various thermal and optical electron transfer (ET) processes, based on self-consistent reaction field models using molecular orbital (MO) or configuration interaction (CI) solvent wave functions.

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19 pages

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ROSTOV,I.V.; BASILEVSKY,M.V. & NEWTON,M.D. June 22, 2000.

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Some recent advances in dielectric continuum models for static and dynamic aspects of molecular solvation are discussed, and connections with molecular-level solvent models are noted. The traditional Born-Onsager-Kirkwood (BKO) model is compared to a more flexible model (the so-called frequency-resolved cavity model (FRCM)) which assigns distinct inner and outer solute cavities in accommodating, respectively, the inertialess (optical) and inertial solvent response. Sample calculations of solvent reorganization energy ({lambda}{sub s}) are presented for various thermal and optical electron transfer (ET) processes, based on self-consistent reaction field models using molecular orbital (MO) or configuration interaction (CI) solvent wave functions.

Physical Description

19 pages

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OSTI as DE00759012

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  • SIMULATION AND THEORY OF ELECTROSTATIC INTERACTIONS IN SOLUTION, CP492, SANTA FE, NM (US), 06/22/2000--06/25/2000

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  • Report No.: BNL--66707
  • Report No.: KC030101
  • Grant Number: AC02-98CH10886
  • Office of Scientific & Technical Information Report Number: 759012
  • Archival Resource Key: ark:/67531/metadc702789

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  • June 22, 2000

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  • Sept. 12, 2015, 6:31 a.m.

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  • Nov. 10, 2015, 1:21 p.m.

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ROSTOV,I.V.; BASILEVSKY,M.V. & NEWTON,M.D. ADVANCED DIELECTRIC CONTINUUM MODELS OF SOLVATION, THEIR CONNECTION TO MICROSCOPIC SOLVENT MODELS, AND APPLICATION TO ELECTRON TRANSFER REACTIONS, article, June 22, 2000; Upton, New York. (digital.library.unt.edu/ark:/67531/metadc702789/: accessed July 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.