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Mesoscopic Non-Equilibrium Thermodynamics Part 9

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Tham khảo tài liệu 'mesoscopic non-equilibrium thermodynamics part 9', kỹ thuật - công nghệ, cơ khí - chế tạo máy phục vụ nhu cầu học tập, nghiên cứu và làm việc hiệu quả | Extension of Classical Thermodynamics to Nonequilibrium Polarization 231 where p is the polarized charge due to Eex in the medium. Substituting eq. C7 into the above equation it can be obtained that 1 A 2 f Pex A q -A dy dV C9 This equation is the brief expression for the solvent reorganization energy with sphere cavity approximation. In the case of solute charge being point charge eq. C9 can be simplified as 1 As 2 q G. - A dy C10 In another case with point charges qD and qA locating at the centers of electron donor s and acceptor s spheres eq. C9 can be rewritten as 1 .1 As 1 qD ex A D eq - A D dy 1 qA ex A A eq - v -y C11 In the case of solute point dipole the dipole can be expressed as the product of the charge q and distance d i.e. p qdl thus we have qọ - q p_ qdọ qdl Víy -ịt E C12 According to eqs. C9 and C12 the solvent reorganization energy with point dipole and sphere cavity approximation can be expressed as 1 A IPex AEp dy -AEp eq C13 6. References 1 a Leontovich M. A. An Introduction to Thermodynamics 2nd ed Gittl Publ Moscow 1950 in Russian . b Leontovich M. A. Introduction to Thermodynamics Statistical Physics 2nd Nauka Moscow 1983 in Russian . 2 Marcus R. A. J. Chem. Phys. 1956 24 979. 3 Pekar S. I. Introduction into Electronic Theory of Crystals Technical Literature Publishers Moscow 1951. 4 Li X.-Y. He F.-C. Fu K.-X. Liu W. J. Theor. Comput. Chem. 2010 9 supp.1 23. 232 Thermodynamics 5 Wang X.-J. Zhu Q. Li Y.-K. Cheng X.-M. Fu K.-X. Li X.-Y. J. Phys. Chem. B. 2010 114 2189. 6 Li X.-Y. Wang Q.-D. Wang J.-B. Ma J.-Y. Fu K.-X. He F.-C. Phys. Chem. Chem. Phys. 2010 12 1341. 7 Jackson J. D. Classical Electrodynamics Third Edition John Wiley Sons Inc. New York 1999 165-168. 8 Landau L. D. Lifshitz E. M. Pitaevskii L. P. Eletronynamics of Continous Media 2nd ed. Butterworth-Heinemman Ltd 1984. 9 Marcus R. A. J. Phys. Chem. 1994 98 7170. 10 Johnson M. D. Miller J. R. Green N. S. Closs G. L. J. Phys. Chem. 1989 93 1173. 11 Formasinho S. J. Arnaut L. G. .