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Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates
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10.1063/1.2755963
/content/aip/journal/jcp/127/5/10.1063/1.2755963
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/5/10.1063/1.2755963

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Distribution of atomic distances for for the pairs (a) , (b) , and (c) YO1, where , H1 or H2, H3, O2, and H4 and and H2, H3, O2, and H4 in this order, from left to right. Atomic labels on each of the two water monomers are H1, H2, and O1 and H3, H4, and O2, respectively. Distributions of intramolecular pair distances are truncated along the vertical axis for clarity.

Image of FIG. 2.
FIG. 2.

(Color online) Three-dimensional atomic densities generated from sampled positions of the water dimer wave function.

Image of FIG. 3.
FIG. 3.

(a) Real and (b) imaginary parts of the survival amplitude for .

Image of FIG. 4.
FIG. 4.

Power spectrum showing the bound state energies of .

Image of FIG. 5.
FIG. 5.

Power spectrum showing the bound state energies of .

Tables

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Table I.

SC-IVR bound state energies (in ) for and calculated with reference to the minimum of the potential .

Generic image for table
Table II.

Comparison of zero point energies of the water dimer using the TIP3P and TIP4P potentials. Energies are given with reference to the minimum of the potential.

Generic image for table
Table III.

Comparison of SC-IVR and harmonic zero point energies of and . Energies are given with reference to the minimum of the potential.

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/content/aip/journal/jcp/127/5/10.1063/1.2755963
2007-08-06
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/5/10.1063/1.2755963
10.1063/1.2755963
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