Advanced dielectric continuum models of solvation, their connection to microscopic solvent models, and application to electron transfer reactions
作者:
I. V. Rostov,
M. V. Basilevsky,
M. D. Newton,
期刊:
AIP Conference Proceedings
(AIP Available online 1999)
卷期:
Volume 492,
issue 1
页码: 331-349
ISSN:0094-243X
年代: 1999
DOI:10.1063/1.1301535
出版商: AIP
数据来源: AIP
摘要:
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(&lgr;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. ©2000 American Institute of Physics.
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