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Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates
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10.1063/1.2786456
/content/aip/journal/jcp/127/14/10.1063/1.2786456
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2786456
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Zero-point energy determination from the power spectrum in for (i.e., no time averaging).

Image of FIG. 2.
FIG. 2.

(Color online) Three-dimensional atomic densities generated from the dynamical sampling of positions along the trajectory.

Image of FIG. 3.
FIG. 3.

(Color online) Convergence of ZPE in with time-averaging length . The horizontal line represents the ZPE obtained from the full SC-IVR calculation of Ref. 22.

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/content/aip/journal/jcp/127/14/10.1063/1.2786456
2007-10-09
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2786456
10.1063/1.2786456
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