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Long-range electrostatic interactions in hybrid quantum and molecular mechanical dynamics using a lattice summation approach
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10.1063/1.1931667
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    Affiliations:
    1 Equipe de Chimie et Biochimie Théoriques, Unité Mixte de Recherche, Centre National de la Recherche Scientifique-Université Henri Poincaré (CNRS-UHP) 7565, Institut Nancéien de Chimie Moléculaire, Université Henri Poincaré-Nancy I, BP 239, Vandoeuvre-lès-Nancy 54506, France and Equipe de Dynamique des Assemblages Membranaires, Unite Mixte de Recherche-Université Henri Poincaré (CNRS-UHP) 7565, Institut Nancéien de Chimie Moléculaire, Université Henri Poincaré-Nancy I, BP 239, Vandoeuvre-lès-Nancy 54506, France
    2 Equipe de Chimie et Biochimie Théoriques, Unité Mixte de Recherche, Centre National de la Recherche Scientifique-Université Henri Poincaré (CNRS-UHP) 7565, Institut Nancéien de Chimie Moléculaire, Université Henri Poincaré-Nancy I, BP 239, Vandoeuvre-lès-Nancy 54506, France
    a) Author to whom correspondence should be addressed. Electronic mail: Claude.Millot@cbt.uhp-nancy.fr
    J. Chem. Phys. 122, 234503 (2005); http://dx.doi.org/10.1063/1.1931667
/content/aip/journal/jcp/122/23/10.1063/1.1931667
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/23/10.1063/1.1931667

Figures

Image of FIG. 1.
FIG. 1.

Electrostatic interaction energy (a) between a quantum AM1 chloride anion and a classical unit point charge (dotted line) and (b) between two point charges and interacting through the Coulomb potential (dashed line).

Image of FIG. 2.
FIG. 2.

Radial pair distribution functions for (a) and (b) pairs.

Image of FIG. 3.
FIG. 3.

Orientation distribution of the water molecule dipoles divided by according to four different ranges of distance between the chloride ion and the oxygen atoms.

Image of FIG. 4.
FIG. 4.

(a) Velocity autocorrelation function and (b) mean-square displacement for water.

Image of FIG. 5.
FIG. 5.

(a) Velocity autocorrelation function and (b) mean-square displacement for chloride ion.

Tables

Generic image for table
Table I.

Energy and geometrical parameters .

Generic image for table
Table II.

Comparison of energies. [All quantities in kcal/mol are defined in the text, is the difference between energy and the AM1 energy of the isolated chloride ion ].

Generic image for table
Table III.

Self-diffusion coefficient .

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/content/aip/journal/jcp/122/23/10.1063/1.1931667
2005-06-20
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Long-range electrostatic interactions in hybrid quantum and molecular mechanical dynamics using a lattice summation approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/23/10.1063/1.1931667
10.1063/1.1931667
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