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Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters
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10.1063/1.2905230
/content/aip/journal/jcp/128/16/10.1063/1.2905230
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2905230

Figures

Image of FIG. 1.
FIG. 1.

Comparison of the SCP-NDDO binding energies and dipole moments to the training set reference values. The 76 cluster binding energies are plotted in (A) relative to the MP2/CBS estimates of the water clusters ( and 8) and the scaled MP2/aug-cc-pVTZ water dimer MEPs. The 24 dipole moments are plotted in (B) relative to the MP2/aug-cc-pVTZ results for the water monomer and the water dimer MEP.

Image of FIG. 2.
FIG. 2.

SCP-NDDO and reference water dimer MEPs for the constrained , , , and geometries in kcal/mol for scaled MP2/aug-cc-pVTZ reference values (◻) and SCP-NDDO evaluated points (◆).

Image of FIG. 3.
FIG. 3.

Dependence of intramolecular monomer vibrations as a function of cluster size (. MP2/aug-cc-pVTZ (◻), PM3 (○), and SCP-NDDO (◆) evaluated harmonic frequencies in are plotted for (A) the bend and (B) both symmetric and asymmetric stretches.

Image of FIG. 4.
FIG. 4.

Monomer shifted OH bond and HOH bend angle as a function of cluster size . MP2/aug-cc-pVTZ (◻), PM3 (○), and SCP-NDDO (◆) values are plotted for monomer shifted (A) HOH angles in deg and (B) OH bond lengths in Å.

Image of FIG. 5.
FIG. 5.

Predicted cluster binding energy per water molecule. Evaluated binding energies in kcal/mol for TIP4P (△), TTM2-R (◻), PM3 (○), and SCP-NDDO (◆) models are plotted relative to the water cluster size.

Tables

Generic image for table
Table I.

Final weights used in the SCP-NDDO parametrization.

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Table II.

PM3 and SCP-NDDO atomic parameters.

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Table III.

Water monomer molecular properties for MNDO, AM1, PM3, PDDG/PM3, and SCP-NDDO methods.

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Table IV.

PM3, PDDG/PM3, PM3-PIF, and SCP-NDDO water cluster binding energies for . All energies are given in units of kcal/mol.

Generic image for table
Table V.

Average bond distance in cyclic water clusters for PM3, PDDG/PM3, PM3-PIF, and SCP-NDDO methods. All values are given in units of Å.

Generic image for table
Table VI.

Binding energies for water clusters for the TIP4P, ASP-W4, TTM2-R, TTM2-F, PM3, and SCP-NDDO methods. All energies are given in units of kcal/mol.

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/content/aip/journal/jcp/128/16/10.1063/1.2905230
2008-04-24
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2905230
10.1063/1.2905230
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