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Volumn 113, Issue 13, 2000, Pages 5413-5423

Modeling the free energy surfaces of electron transfer in condensed phases

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); ELECTRON ENERGY LEVELS; FREE ENERGY; LINEAR EQUATIONS; RESONANCE; SURFACES;

EID: 0034299526     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1289886     Document Type: Article
Times cited : (101)

References (75)
  • 44
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    • Static and dynamic solvent responses both increasingly deviate from the linear response regime with decreasing solvent density. The linear response approximation breaks down for supercritical solvent densities, see (a) M. Re and D. Lana, J. Phys. Chem. B 101, 10494 (1997). (b) P. Graf and A. Nitzan, Chem. Phys. 235, 297 (1998). (c) T. Yamaguchi, Y. Kimura, and N. Hirota, J. Chem. Phys. 111, 4169 (1999).
    • (1997) J. Phys. Chem. B , vol.101 , pp. 10494
    • Re, M.1    Lana, D.2
  • 45
    • 0032153783 scopus 로고    scopus 로고
    • Static and dynamic solvent responses both increasingly deviate from the linear response regime with decreasing solvent density. The linear response approximation breaks down for supercritical solvent densities, see (a) M. Re and D. Lana, J. Phys. Chem. B 101, 10494 (1997). (b) P. Graf and A. Nitzan, Chem. Phys. 235, 297 (1998). (c) T. Yamaguchi, Y. Kimura, and N. Hirota, J. Chem. Phys. 111, 4169 (1999).
    • (1998) Chem. Phys. , vol.235 , pp. 297
    • Graf, P.1    Nitzan, A.2
  • 46
    • 0000747338 scopus 로고    scopus 로고
    • Static and dynamic solvent responses both increasingly deviate from the linear response regime with decreasing solvent density. The linear response approximation breaks down for supercritical solvent densities, see (a) M. Re and D. Lana, J. Phys. Chem. B 101, 10494 (1997). (b) P. Graf and A. Nitzan, Chem. Phys. 235, 297 (1998). (c) T. Yamaguchi, Y. Kimura, and N. Hirota, J. Chem. Phys. 111, 4169 (1999).
    • (1999) J. Chem. Phys. , vol.111 , pp. 4169
    • Yamaguchi, T.1    Kimura, Y.2    Hirota, N.3
  • 47
    • 0000733014 scopus 로고    scopus 로고
    • Substantial nonlinearity has been reported for the ET reorganization entropy, see L. W. Ungar, M. D. Newton, and G. A. Voth, J. Phys. Chem. B 103, 7367 (1999). The entropies of charge separation and charge recombination were also found to be different due to nonlinear solvation effects, see Ref. 38b.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 7367
    • Ungar, L.W.1    Newton, M.D.2    Voth, G.A.3
  • 48
    • 0348218656 scopus 로고
    • Nonparabolic free energy surfaces have been observed in simulations of heterogeneous ET, see J. B. Straus, A. Calhoun, and G. A. Voth, J. Chem. Phys. 102, 529 (1995).
    • (1995) J. Chem. Phys. , vol.102 , pp. 529
    • Straus, J.B.1    Calhoun, A.2    Voth, G.A.3
  • 56
    • 12944256161 scopus 로고    scopus 로고
    • note
    • i(ξ,0) in powers of ξ.
  • 61
    • 0000760120 scopus 로고    scopus 로고
    • A comparison of the reorganization energies for polarizable (Table III) and nonpolarizable (Table II) dipolar hard spheres demonstrates their very little sensitivity to the solvent polarizability. This feature has been noticed previously, see P. Vath, M. B. Zimmt, D. V. Matyushov, and G. A. Voth, J. Phys. Chem. B 103, 9130 (1999).
    • (1999) J. Phys. Chem. B , vol.103 , pp. 9130
    • Vath, P.1    Zimmt, M.B.2    Matyushov, D.V.3    Voth, G.A.4
  • 62
    • 12944259471 scopus 로고    scopus 로고
    • note
    • 2/2 (Table II) is an indication that the solute does not modify dramatically the solvent structure and the unperturbed solvent is a good zeroth-order approximation.
  • 63
    • 12944330256 scopus 로고    scopus 로고
    • note
    • 0/m=8.0.
  • 64
    • 12944295583 scopus 로고    scopus 로고
    • note
    • 01=0 in opposite to the case of Δα=0 (Ref. 7).
  • 65
    • 0025739127 scopus 로고
    • For some reactions involving photoexcited initial states, e.g., primary charge separation in photosynthetic reaction centers, the polarizability change is negative [D. S. Gottfried, M. A. Steffen, and S. G. Boxer, Biochim. Biophys. Acta 1059, 76 (1991)]. The nonlinear solvation and polarizability effects then add up.
    • (1991) Biochim. Biophys. Acta , vol.1059 , pp. 76
    • Gottfried, D.S.1    Steffen, M.A.2    Boxer, S.G.3
  • 68
    • 0000027547 scopus 로고    scopus 로고
    • 0. Furthermore, the ability of the solute and/or solvent molecules to reorient on the time scale of the Stark measurement can affect the measured polarizability change by up to two orders of magnitude, see A. Chowdhury, D. A. Locknar, L. L. Premvardhan, and L. A. Peteanu, J. Phys. Chem. A 103, 9614 (1999).
    • (1999) J. Phys. Chem. A , vol.103 , pp. 9614
    • Chowdhury, A.1    Locknar, D.A.2    Premvardhan, L.L.3    Peteanu, L.A.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.