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Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach
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10.1063/1.2772265
/content/aip/journal/jcp/127/14/10.1063/1.2772265
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2772265

Figures

Image of FIG. 1.
FIG. 1.

Transmission coefficients [Eq. (4.2)] for the DW1 model as a function of the reduced system-bath coupling strength at 300 K. The filled circles (with solid line) are the Ohmic bath results of the ML-MCTDH approach and the open circles (with dashed line) are those of Topaler and Makri’s real-time path integral method (see Ref. 39). The open triangles (with dotted line) show the Debye bath results calculated using the ML-MCTDH approach.

Image of FIG. 2.
FIG. 2.

Time-dependent transmission coefficients [Eq. (4.1)] for the DW1 model with Ohmic spectral density at 300 K, as calculated using the ML-MCTDH approach. Two different system-bath coupling strengths are shown: panel (a) and panel (b) .

Image of FIG. 3.
FIG. 3.

Logarithmic plot of transmission coefficients [Eq. (4.2)] for the DW1 model as a function of the reduced system-bath coupling strength at 100 K. Symbols as in Fig. 1.

Image of FIG. 4.
FIG. 4.

Time-dependent transmission coefficients [Eq. (4.1)] for the DW1 model with Ohmic spectral density at 100 K, as calculated using the ML-MCTDH approach. Two different system-bath coupling strengths are shown: panel (a) and panel (b) .

Image of FIG. 5.
FIG. 5.

The six lowest energy eigenvalues of the one-dimensional double well of the DW2 model (thick solid lines with numbers). For comparison, the potential energy of the DW2 double well [Eq. (3.2)] is also shown (thin solid line). The dashed line marks the sum of the ground-state energy eigenvalue and the thermal energy at .

Image of FIG. 6.
FIG. 6.

(a) Logarithm of the time-dependent transmission coefficient [Eq. (4.1)] for the DW2 model with Debye spectral density at 50 K. Three different system-bath coupling strengths are shown: (i) (solid line), (ii) (dashed line), and (iii) (dot-dashed line). (b) A comparison of the time-dependent transmission coefficient defined in Eq. (4.1) (solid line) with the approximate expression in Eq. (4.5) (dotted line), which is relevant to the determination of via Eq. (2.20). The parameters are the same as those for the solid line in panel (a). For both panels the unit of time is picoseconds.

Image of FIG. 7.
FIG. 7.

Time-dependent transmission coefficients [Eq. (4.1)] for the DW2 model with Debye spectral density at 100 K. Three different system-bath coupling strengths are shown: panel (a) , panel (b) , and panel (c) . The unit of time is femtoseconds.

Image of FIG. 8.
FIG. 8.

Time-dependent transmission coefficients [Eq. (4.1)] for the DW2 model with Debye spectral density at 200 K and a system-bath coupling strength of . The quantum-mechanical result of the ML-MCTDH calculation (solid line) is plotted alongside the corresponding classical result (dashed line). The unit of time is femtoseconds.

Tables

Generic image for table
Table I.

Parameters of the DW models (in ).

Generic image for table
Table II.

Ranges of values used for important convergence parameters.

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/content/aip/journal/jcp/127/14/10.1063/1.2772265
2007-10-08
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2772265
10.1063/1.2772265
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