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  • American Institute of Physics  (8)
  • American Institute of Physics (AIP)  (8)
  • Springer
  • 1985-1989  (16)
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Publisher
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Electronic dephasing, vibrational relaxation, and solvent friction in molecular nonlinear optical line shapes (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5160-5176 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The role of solvation dynamics in molecular nonlinear optical line shapes is analyzed using a reduced description based on the time evolution of the density matrix in Liouville space. Langevin equations are used to treat the coupling of the solvent to the molecular electronic and nuclear degrees of freedom. Electronic dephasing is calculated using a solvation coordinate which satisfies a generalized Fokker–Planck equation, and vibrational relaxation is related to the solvent viscosity and friction. The combined effect of both processes is incorporated into appropriate multitime correlation functions which are evaluated using a Liouville-space generating function. The present eigenstate-free approach is particularly suitable for calculating spectral line shapes as well as rate processes (isomerization, electron transfer) of large polyatomic molecules in condensed phases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455634
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Semiclassical dynamics in Liouville space: Application to molecular electronic spectroscopy (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5735-5748 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A semiclassical theory of molecular dynamics and electronic spectroscopy, based on the propagation of a Liouville-space generating function (LGF) is developed. The method is particularly useful for treating the dynamics of systems, consisting of coupled classical and quantum degrees of freedom. Applications to intramolecular and intermolecular dynamics, correlation functions, and spectral line shapes in linear and nonlinear optical measurements are developed. The electronic absorption line shapes and Raman excitation profiles of model anharmonic molecules at finite temperatures are calculated as a demonstration.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454533
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular fluorescence and near resonance Raman yield as a probe for solvation dynamics (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 6085-6107 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A microscopic theory for spontaneous emission line shapes of polyatomic molecules in condensed phases is developed. The distinction between the Raman and the fluorescence component is discussed and a rigorous transform relation between the total Raman excitation profile and the absorption line shape is obtained. The effects of solvation are introduced via generalized solvent line shape functions corresponding to the solvent dynamics before and after the reorganization process which follows the electronic excitation. The Raman yield and its frequency dependence are shown to provide a sensitive probe for the solvent dynamics. Detailed calculations for model systems and for the retinal chromophore in bacteriorhodopsin are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452448
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  • 4
    Electronic Resource
    Electronic Resource
    Time-resolved fluorescence and hole-burning line shapes of solvated molecules: Longitudinal dielectric relaxation and vibrational dynamics (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5840-5857 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop a microscopic theory of time- and frequency-resolved fluorescence and hole-burning measurements of polar, polyatomic molecules in a polar solvent. The line shapes are expressed in terms of gas phase spectroscopic parameters of the solute, vibrational relaxation rates, laser pulse shapes, and the dynamics of a solvation coordinate. These dynamics are then related to the frequency and wave vector dependent dielectric function of the solvent. Both fluorescence and hole-burning line shapes are predicted to show significant line narrowing at short times, and to undergo broadening and a red shift as the solvent relaxes. We propose hole burning as an alternative to fluorescence measurements in probing solvation dynamics. The time scale of the solvent induced line shift and line broadening is found to be independent of the shape of the solute, in contrast with previous work. The effects of vibrational relaxation are distinguished from those of solvent relaxation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453507
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  • 5
    Electronic Resource
    Electronic Resource
    Reduced equations of motion for semiclassical dynamics in phase space (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 3441-3454 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Time-dependent self-consistent equations for semiclassical dynamics in phase space are developed. The method is based on constructing a Gaussian density matrix, whose equations of motion are obtained by requiring that the first two moments of the coordinates and momenta have the correct time evolution. The method can yield, in principle, the exact values of these moments for all time. The present method can be applied for the time evolution of mixed states in phase space and may, therefore, be particularly useful for molecular dynamics in condensed phases. Raman excitation profiles in anharmonic molecules are calculated and show excellent agreement with exact calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452000
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  • 6
    Electronic Resource
    Electronic Resource
    Intramolecular dephasing and vibrational redistribution in the dispersed fluorescence of ultracold molecules: Application to anthracene (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2021-2035 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A reduced description for spectral line shapes in isolated ultracold polyatomic molecules is developed. The vibrational degrees of freedom are partitioned into a system and a bath. The system modes are treated using a Green function eigenstate-free procedure. The bath modes induce intramolecular vibrational redistribution (IVR) and in addition are responsible for intramolecular dephasing resulting from their thermal fluctuations. The effects of the bath are introduced statistically via correlation functions. Application is made to the dispersed fluorescence of ultracold anthracene in a supersonic beam, which shows progression of narrow lines (Raman) and broad redistributed fluorescence. The observed red shift (with respect to the absorption) and line broadening in the emission indicate that the frequencies of the bath modes are on the average 6.4% lower in the electronically excited state compared with the ground state. We further obtain the IVR rates in the high energy region.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453177
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  • 7
    Electronic Resource
    Electronic Resource
    Raman excitation profiles of polyatomic molecules in condensed phases. A stochastic theory (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 462-474 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The absorption and the Raman excitation profiles of polyatomic molecules in condensed phases are analyzed using a stochastic model of line broadening. The electronic energy gap is assumed to be stochastically modulated by the random force resulting from the interaction with the solvent. The model interpolates all the way from homogeneous broadening (fast modulation) to inhomogeneous broadening (slow modulation). We analyze the conditions whereby the Raman excitation profiles can be expressed as the square of an ensemble-averaged amplitude. An efficient procedure for modeling both absorption and excitation profiles and extracting the relevant structural and dynamical information for large polyatomic molecules is proposed. Application is made to the Raman profiles of azulene in CS2 and in methanol, and the magnitude and the inverse correlation time of the random force are extracted from the experimental data in both cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451625
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  • 8
    Electronic Resource
    Electronic Resource
    Eigenstate-free, Green function, calculation of molecular absorption and fluorescence line shapes (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 5908-5923 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Green function techniques are used to develop a simple and efficient method towards the calculation of optical absorption, excitation, and dispersed fluorescence spectra of large harmonic polyatomic molecules. The molecular line shapes are expressed in terms of Fourier transforms of appropriate correlation functions which may be explicitly evaluated. Closed expressions are derived for a general harmonic molecule with two electronic states including equilibrium displacements, frequency changes, and Dushinsky rotation, within the Condon approximation. A simple method for extracting the complete set of parameters characterizing the ground and the electronically excited states from supersonic beam absorption and emission spectra is presented. Detailed calculations are performed for a model system with ten vibrational modes, and the sensitivity of the various experimental observables to Dushinsky rotation is analyzed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451502
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  • 9
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    Eigenstate‐free, Green function, calculation of molecular absorption and fluorescence line shapes (1986)
    American Institute of Physics
    Details
    Publication Date: 1986-11-15
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics
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  • 10
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    Molecular fluorescence and near resonance Raman yield as a probe for solvation dynamics (1987)
    American Institute of Physics
    Details
    Publication Date: 1987-06-01
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics
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