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Volumn 14, Issue 18, 2012, Pages 6257-6265

Photoinduced electron transfer and solvation dynamics in aqueous clusters: Comparison of the photoexcited iodide-water pentamer and the water pentamer anion

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EID: 84861845983     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c2cp24099h     Document Type: Article
Times cited : (8)

References (55)
  • 37
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    • The experimental gas-phase geometry of the water molecules was used in the present study. However, using the water geometry predicted by the model chemistries employed to compute the energy and forces - which differs only slightly from the experimental one - did not affect the outcome of the simulations, which were found to be essentially insensitive to the precise choice of water geometry
    • D. J. Evans S. Murad Mol. Phys. 1977 34 327
    • (1977) Mol. Phys. , vol.34 , pp. 327
    • Evans, D.J.1    Murad, S.2
  • 49
    • 84944675147 scopus 로고
    • This arrangement of the diffuse functions leads to a reasonable distribution of the excess electron, and placement of the diffuse functions at other locations does not significantly affect the outcome of the calculations. For a discussion of the effect of the choice of diffuse functions on the electronic distribution of the excess electron, see
    • A. Bergner M. Dolg W. Kuechle H. Stoll H. Preuss Mol. Phys. 1993 80 1431
    • (1993) Mol. Phys. , vol.80 , pp. 1431
    • Bergner, A.1    Dolg, M.2    Kuechle, W.3    Stoll, H.4    Preuss, H.5
  • 52
    • 0035825965 scopus 로고    scopus 로고
    • 5 and initial velocities resulted in overall similar relaxation dynamics, primarily governed by the strong I-H repulsive interactions in the Franck-Condon geometry. In all cases, the dynamics is characterized by the initial rapid synchronous rotational motion of the water molecules and the accompanying sharp decrease in the cluster potential energy within 0.2 ps. This is not surprising, since the initial thermal energy assigned to the cluster is negligible, compared to the kinetic energy acquired in the simulations, due to the strong I-H repulsive interactions
    • H. M. Lee K. S. Kim J. Chem. Phys. 2001 114 4461
    • (2001) J. Chem. Phys. , vol.114 , pp. 4461
    • Lee, H.M.1    Kim, K.S.2
  • 55
    • 0037149167 scopus 로고    scopus 로고
    • 5]* with and without iodine, for cluster configurations at 0 fs (strong repulsions) and 50 fs (little or no repulsion)
    • F. D. Vila K. D. Jordan J. Phys. Chem. A 2002 106 1391
    • (2002) J. Phys. Chem. A , vol.106 , pp. 1391
    • Vila, F.D.1    Jordan, K.D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.