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  • 1
    Digitale Medien
    Digitale Medien
    Comment on "Non-Rice–Ramsperger–Kassel–Marcus dynamics and the statistics of reaction rates in chaotic systems'' [J. Chem. Phys. 98, 7898 (1993)] (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 1773-1774 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Results from chaos theory on the scarring of wave functions are applied to the problem of analyzing semiclassical reaction rates. Specifically, we show that uniform support of an eigenstate over the energy surface yields a Rice–Ramsperger–Kassel–Marcus (RRKM) estimate of the rate, while scarring of an eigenstate results in corrections to the RRKM rate due to periodic trajectories which recross the transition state. Non-RRKM behavior is also demonstrated for strongly averaged rates where recrossing effects are negligible.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.466608
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  • 2
    Digitale Medien
    Digitale Medien
    Jastrow corrected time-dependent self-consistent field approximation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 7610-7621 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: An improved approximation to the time-dependent Schrödinger equation is developed by correcting the time-dependent self-consistent field ansatz with a Jastrow prefactor defined via a set of variationally determined time-dependent parameters and a linearly independent set of prespecified spatial functions. The method is applicable in any number of dimensions, conserves norm and energy, is without parametric singularities, possesses an internal estimate of the accuracy, and has computational costs that scale algebraically with the number of degrees of freedom. The new formalism is applied to a two-dimensional double well potential to demonstrate the improved accuracy of the method. An extension of the method to electronically nonadiabatic problems is also presented. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.478673
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  • 3
    Digitale Medien
    Digitale Medien
    Extracting signatures of quantum chaos from the time resolved fluorescence of isolated molecules (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4893-4905 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We show how to extract a statistically significant temporal signature of quantum chaos from the fluorescence decay of mixed molecular states prepared by multimode partially coherent laser pulses. Specifically, the average fluorescence from appropriately prepared molecules is shown to be an incoherently averaged quantity which, aside from radiative damping factors, is linearly related to the transient part of the average survival probability which distinguishes regular from irregular vibrational dynamics. A three step procedure is developed for removing the masking effect of radiative damping, thereby allowing a direct extraction of a dynamical signature of quantum chaos. Simulated fluorescence signals with regular and irregular vibrational dynamics are analyzed to demonstrate the effectiveness of this approach and to motivate experimental studies. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.474852
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Spectral density, memory function, and mean relaxation time for resonant subsystem-reservoir interactions (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 10335-10343 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We show that the projection operators P usually employed to derive the Nakajima–Zwanzig master equation are non-Hermitian. As a consequence the operator QLQ which governs the dynamics of subsystem-reservoir interactions (here Q=1−P and L is the Liouville operator) is also non-Hermitian and possesses a complex temperature-dependent spectrum of resonances. We use the self-consistent Born approximation to derive a formula for the spectral density of QLQ. From this spectral density we calculate the memory function and mean relaxation time of subsystem-reservoir correlations. These formulas are compared with numerical results obtained from the spin–spin-bath model to test their accuracy. The memory function and mean relaxation time are essential ingredients for the SRA (statistical resonance approximation) theory of microscopic dissipation and decoherence. We show that the SRA master equation preserves positivity when the memory function derived in this paper is employed.© 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1413966
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  • 5
    Digitale Medien
    Digitale Medien
    Dissipation in media with memory: A master equation in the statistical resonance approximation (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7736-7745 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A non-Markovian master equation is derived for the reduced probability density matrix of a subsystem interacting with a general reservoir of coupled anharmonic modes. Relaxation of the subsystem is mediated through resonant interactions with the reservoir. These interactions correspond to local vibrational motions with finite lifetimes due to diffusion/dephasing. The derivation assumes that the density of these interaction modes is very large so that they can be treated using statistical methods. The resulting master equation is shown to preserve probability, Hermiticity, and translational invariance, and conditions are stated which guarantee the positivity of the reduced density. At long time the master equation reduces to a Markovian equation of dynamical semigroup type. In the high temperature limit the theory is parameter free, and shows good agreement with the exact master equation of a spin-boson system. © 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1365955
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