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Temperature dependence on the structure of Zundel cation and its isotopomers
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10.1063/1.4803655
/content/aip/journal/jcp/138/18/10.1063/1.4803655
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803655

Figures

Image of FIG. 1.
FIG. 1.

(a) Schematic illustration of in the optimized geometry. (b) The definition of , , , and .

Image of FIG. 2.
FIG. 2.

One-dimensional probability densities of with respect to (a) δ at 100 K, (b) δ at 900 K, (c) at 100 K, and (d) at 900 K, respectively, for quantum (QM) simulations of (red), (purple), (blue), and classical (CL) (black) simulation. Units of distribution are in arbitrary units.

Image of FIG. 3.
FIG. 3.

Potential energy surface as a function of and δ. Units in cm.

Image of FIG. 4.
FIG. 4.

Two-dimensional probability density as a function of and δ. The results are shown for quantum simulations of (a) , (b) (c) , and (d) classical simulation of at 100 K, and quantum simulations of (e) , (f) , (g) , and (h) classical simulation of at 900 K.

Image of FIG. 5.
FIG. 5.

One-dimensional probability densities as a function of at (a) 100 K and (b) 900 K, and as a function of ϕ at (c) 100 K and (d) 900 K, respectively, for quantum (QM) simulations of (red), δ (purple), (blue), and classical (CL) (black) simulation. Units of distribution are in arbitrary units.

Image of FIG. 6.
FIG. 6.

Two-dimensional probability densities in quantum with respect to δ and at (a) 100 K and (b) 900 K, and with respect to δ and ϕ at (c) 100 K and (d) 900 K, respectively.

Tables

Generic image for table
Table I.

The average energies (⟨⟩) (kcal/mol) on and its isotopomers at each temperature.

Generic image for table
Table II.

Average value of OO bond lengths ( ) and the statistical errors in the quantum simulation (PIMD) and classical simulations (MD) at various temperatures. Unit in Å. The equilibrium distance is 2.386 (Å).

Generic image for table
Table III.

Average value of |δ| and the statistical errors in the quantum simulation (PIMD) and classical simulations (MD) at various temperatures. Unit in Å. The equilibrium distance is 0 (Å).

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/content/aip/journal/jcp/138/18/10.1063/1.4803655
2013-05-09
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Temperature dependence on the structure of Zundel cation and its isotopomers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803655
10.1063/1.4803655
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