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  • English  (4)
  • Jewish studies  (4)
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  • English  (4)
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  • Jewish studies  (4)
  • 1
    Online Resource
    Online Resource
    Conical Intersections: Relaxation, Dephasing, and Dynamics in a Simple Model
    Wiley ; 2004
    In:  Israel Journal of Chemistry Vol. 44, No. 1-3 ( 2004-10), p. 53-64
    Details
    In: Israel Journal of Chemistry, Wiley, Vol. 44, No. 1-3 ( 2004-10), p. 53-64
    Abstract: Conical intersections occur on potential energy surfaces of many medium‐sized and larger molecules. Their investigation, which has been ongoing for more than six decades, shows that vibronic coupling and relaxation behaviors at conical intersections can become quite complex and show large quantum effects. We present calculations of dynamical behavior in very simple (two‐dimensional, degenerate, non‐displaced) conical intersection models. The focus is placed on the effects of bath interactions on conical behavior—that is, the extent to which electronic dephasing, nuclear relaxation, and electronic relaxation affect the initially excited wave packet evolving on conical intersection surface. The calculations are carried through using a density matrix picture, with a Lindblad semi‐group formalism to characterize relaxation. We observe large quantum effects that act particularly on true conical structures (anti‐symmetric with respect to the mixing coordinate), as opposed to comparable‐strength interactions without this symmetry. Significant changes in excited‐state population decay, and even larger and more striking changes in the (observable) bleach recovery signal, are found.
    Type of Medium: Online Resource
    ISSN: 0021-2148 , 1869-5868
    URL: Article
    DOI: 10.1560/KQRW-T0LL-0HL9-NKBU
    Language: English
    Publisher: Wiley
    Publication Date: 2004
    detail.hit.zdb_id: 2066481-3
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  • 2
    Online Resource
    Online Resource
    Emergent Properties in Locally Ordered Molecular Materials
    Wiley ; 2014
    In:  Israel Journal of Chemistry Vol. 54, No. 5-6 ( 2014-06), p. 454-466
    Details
    In: Israel Journal of Chemistry, Wiley, Vol. 54, No. 5-6 ( 2014-06), p. 454-466
    Abstract: The two classic structural classifications of solid matter, crystalline and amorphous, are quite useful for inorganic solids, from antimony trichloride to zinc dibromide and beyond. However, for many molecular materials, especially those based on components containing ten or more non‐hydrogen atoms, ordered single crystals are less common, and intermediate structures that are neither amorphous nor crystalline frequently dominate. Herein, we discuss several situations in which there is local (or partial) ordering in such molecular materials. These materials go beyond the standard concepts concerning polymers and must account for imperfect but substantial local ordering, such as that caused by weak intermolecular interactions (e.g., π stacking, H‐bonding, and/or dispersion forces). This local ordering has important implications for, and applications in, materials properties: we specifically consider dielectric response, electron transport, and exciton transfer. Finally, we discuss the fundamental importance of the effective dimensionality of partially ordered domains in molecular materials.
    Type of Medium: Online Resource
    ISSN: 0021-2148 , 1869-5868
    URL: Issue
    URL: Article
    DOI: 10.1002/ijch.v54.5/6
    DOI: 10.1002/ijch.201400021
    Language: English
    Publisher: Wiley
    Publication Date: 2014
    detail.hit.zdb_id: 2066481-3
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  • 3
    Online Resource
    Online Resource
    Superexchange‐Assisted Through‐Bridge Electron Transfer: Electronic and Dynamical Aspects
    Wiley ; 1990
    In:  Israel Journal of Chemistry Vol. 30, No. 1-2 ( 1990-01), p. 45-58
    Details
    In: Israel Journal of Chemistry, Wiley, Vol. 30, No. 1-2 ( 1990-01), p. 45-58
    Abstract: The effects of electronic structure on bridge‐assisted electron transfer are considered. Using static perturbation theory, time‐dependent perturbation theory, and direct time‐dependent dynamics within generalized tight binding models, we examine the role of energy gaps, relative energetics of donor and acceptor orbitals with hole‐type and electron‐type superexchange sites, damping and dephasing, and overall energetics in electron transfer. We find that a generalization of the simple McConnell relationship to nonresonant transfer can in fact be made, but that no simple formula describes all limits; this is important in applications to a number of systems, including photosynthetic reaction centers, in which such superexchange occurs. The dynamical studies indicate some important and unexpected phenomena: these include quantum interferences between different pathways, recurrences and oscillations, and competitive effects of hole‐type and electron‐type superexchange. We suggest that direct dynamical study, as has begun to appear from several laboratories, provides an excellent way to visualize the intermediate state contributions to intramolecular electron transfer processes.
    Type of Medium: Online Resource
    ISSN: 0021-2148 , 1869-5868
    URL: Issue
    URL: Article
    DOI: 10.1002/ijch.v30:1-2
    DOI: 10.1002/ijch.199000006
    Language: English
    Publisher: Wiley
    Publication Date: 1990
    detail.hit.zdb_id: 2066481-3
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  • 4
    Online Resource
    Online Resource
    Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster
    Wiley ; 2002
    In:  Israel Journal of Chemistry Vol. 42, No. 2-3 ( 2002-12), p. 157-162
    Details
    In: Israel Journal of Chemistry, Wiley, Vol. 42, No. 2-3 ( 2002-12), p. 157-162
    Abstract: The Classical Separable Potential (CSP) method, which is a meanfield approximation to multidimensional quantum dynamics, is applied to the dephasing process of a vibrationally excited HArF molecule in an argon cluster at low temperatures. Dephasing timescales of the order of 1 ps are estimated for dynamics following fundamental excitation of either the H–Ar or the Ar–F stretching mode of HArF. The CSP approach is valid over such timescales, and it is thus a viable approach to quantum simulations of dephasing at low temperatures. Vibrational relaxation is much slower: Quasi‐classical molecular dynamics simulations yield a relaxation time around 100 ps for the initial v = 1 Ar–F stretching excitation. Such timescales are beyond the validity range of CSP; therefore, this or similar separable methods are inapplicable for vibrational energy decay.
    Type of Medium: Online Resource
    ISSN: 0021-2148 , 1869-5868
    URL: Article
    DOI: 10.1560/B2R2-BMUA-AM1L-HCMB
    Language: English
    Publisher: Wiley
    Publication Date: 2002
    detail.hit.zdb_id: 2066481-3
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