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Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects
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10.1063/1.3466919
/content/aip/journal/jcp/133/4/10.1063/1.3466919
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3466919

Figures

Image of FIG. 1.
FIG. 1.

Mean force and potential of mean force of on MgO (001) calculated here using path-integral simulation with beads (diamonds), compared with the classical results of Paper I (circles). Units are Å and eV. Statistical error bars are smaller than the size of the points.

Image of FIG. 2.
FIG. 2.

Computed results for the quantity (eV units) used to calculate the difference between path-integral free energies for numbers of beads and . Panels (a), (b), and (c) show results for the slab-molecule system, the free molecule, and the bare slab, respectively. Results for , 16, and 32 are shown by squares, circles, and diamonds. Statistical error bars are smaller than the size of the points.

Tables

Generic image for table
Table I.

Thermal average as function of and free energy change . Units are in meV.

Generic image for table
Table II.

Free energy of the water molecule (in meV) in the external potential at 100 K calculated using path integral simulations with different values of .

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/content/aip/journal/jcp/133/4/10.1063/1.3466919
2010-07-22
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3466919
10.1063/1.3466919
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