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Simulation of the photodynamics of azobenzene on its first excited state: Comparison of full multiple spawning and surface hopping treatments
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10.1063/1.2134705
/content/aip/journal/jcp/123/23/10.1063/1.2134705
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/23/10.1063/1.2134705

Figures

Image of FIG. 1.
FIG. 1.

(Color) Comparison of FMS and SH trajectories for the photoisomerization of azobenzene (ten runs with the same initial conditions for FMS and SH) Red lines: ; green lines: ; blue lines: FMS basis functions back spawned on .

Image of FIG. 2.
FIG. 2.

(Color) Comparison of FMS and SH trajectories for the photoisomerization of azobenzene (ten out of the total 20 runs with the same initial conditions for FMS and SH). Red lines: ; green lines: ; blue lines: FMS basis functions back spawned on .

Image of FIG. 3.
FIG. 3.

Comparison of FMS density plots and the 215 SH trajectory swarm on the PES, starting with CAB excitation.

Image of FIG. 4.
FIG. 4.

Comparison of FMS density plots and the 231 SH trajectory swarm on the PES, starting with TAB excitation.

Image of FIG. 5.
FIG. 5.

Electronic state population decay according to FMS (upper panel), SH with trajectories (middle panel), and SH with trajectories (lower panel), starting with the CAB or TAB isomer.

Tables

Generic image for table
Table I.

Dihedral angle (degree), angular velocity (degree/fs), and energy gap (eV) averaged over nonadiabatic events as defined in the Appendix. Standard deviations computed by the bootstrap method (Ref. 39).

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/content/aip/journal/jcp/123/23/10.1063/1.2134705
2005-12-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulation of the photodynamics of azobenzene on its first excited state: Comparison of full multiple spawning and surface hopping treatments
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/23/10.1063/1.2134705
10.1063/1.2134705
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