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Electron hydration dynamics in water clusters: A direct ab initio molecular dynamics approach
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10.1063/1.2348870
/content/aip/journal/jcp/125/14/10.1063/1.2348870
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2348870

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structures and geometrical parameters of water trimer and water dimer .

Image of FIG. 2.
FIG. 2.

(Color online) Snapshots of water trimer anion after an electron attachment to neutral water trimer, obtained by direct ab initio MD calculation. The trajectory was started from the optimized geometry of neutral water trimer. The calculation was carried out by level. Isosurface indicates the spin density around water trimer.

Image of FIG. 3.
FIG. 3.

(Color online) (A) Potential energy and (B) intermolecular distances of the water trimer anion after an electron attachment to neutral water trimer, obtained by direct ab initio MD calculation. The corresponding snapshots are illustrated in Fig. 2.

Image of FIG. 4.
FIG. 4.

(Color online) Spin densities summarized into the water molecules plotted as a function of time. The calculation is carried out at the level.

Image of FIG. 5.
FIG. 5.

(Color online) Effects of initial conditions on the dynamics of water trimer. Potential energies of water trimer anion after an electron attachment to neutral water trimer, obtained by direct ab initio MD calculation. Ten trajectories are run from selected points generated randomly around the optimized structure. The arrow indicates time period of hydrogen breaking time.

Image of FIG. 6.
FIG. 6.

(Color online) Snapshots of water dimer anion after an electron attachment to neutral water dimer, obtained by direct ab initio MD calculation. The trajectory was started from the optimized geometry of neutral water trimer. The calculation was carried out by level. Isosurface indicates the spin density around water trimer.

Image of FIG. 7.
FIG. 7.

(Color online) Optimized structures of neutral water trimer and water dimer anion (dipole bound state and dipole-dipole bound state) calculated at the level.

Image of FIG. 8.
FIG. 8.

(Color online) A schematic illustration for a model of an electron attachment process to neutral water trimer.

Tables

Generic image for table
Table I.

Optimized geometrical parameters of water trimer and water trimer anions. Basis set is . Bond lengths and angles are in Å and in degrees, respectively.

Generic image for table
Table II.

Relative energies (in kcal/mol) and total energies (in a.u.) of neutral and anion states of water trimer. Basis set is .

Generic image for table
Table III.

Harmonic vibrational frequencies for neutral water trimer and water trimer anions (dipole bound state and dipole-dipole bound state). Basis set is .

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/content/aip/journal/jcp/125/14/10.1063/1.2348870
2006-10-10
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electron hydration dynamics in water clusters: A direct ab initio molecular dynamics approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2348870
10.1063/1.2348870
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