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Adiabatic intramolecular movements for water systems
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10.1063/1.2889952
/content/aip/journal/jcp/128/10/10.1063/1.2889952
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/10/10.1063/1.2889952

Figures

Image of FIG. 1.
FIG. 1.

Energy distributions as a function of the OO distance and of the H-bond angle (OHO). (a) Rigid AIMC . (b) MCCG simulation.

Image of FIG. 2.
FIG. 2.

Bond length distributions between (a) OO, (b) OH, and (c) HH atoms. (d) Distribution for the OH intramolecular distances. Top right: global minimum structure ( and : donor and acceptor hydrogens, respectively).

Image of FIG. 3.
FIG. 3.

Characteristic configurations with (a) small dipole and (b) with big dipole . Dipole moment distribution functions for the two rigid AIMC simulations [panels (c) and (d)], for our MCCG methodology [panel (e)] and for the AIMD [panel (f)].

Tables

Generic image for table
Table I.

Geometric properties of the water dimer. The subindex refers to the donor (acceptor) monomer in the hydrogen bond (see inset in Fig. 2). All distances are in (Å) and angles in (°).

Generic image for table
Table II.

Average dipole moments (in Debye).

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/content/aip/journal/jcp/128/10/10.1063/1.2889952
2008-03-12
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adiabatic intramolecular movements for water systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/10/10.1063/1.2889952
10.1063/1.2889952
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