(Q51608952)

8 April 2018

title

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer. (English)

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author

Bastiaan J. Braams

4

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Xinchuan Huang

2

object named as

Xinchuan Huang

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author name string

Yimin Wang

1

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Benjamin C Shepler

3

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Joel M Bowman

5

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language of work or name

English

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publication date

1 March 2011

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8 April 2018

Journal of Chemical Physics

published in

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volume

134

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issue

9

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page(s)

094509

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8 April 2018

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

cites work

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Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface

21 January 2018

1 reference

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2.

21 January 2018

1 reference

Full-dimensional, ab initio potential energy and dipole moment surfaces for water.

21 January 2018

1 reference

Ab initio potential energy and dipole moment surfaces of (H2O)2.

21 January 2018

1 reference

Problems with Some Current Water Models for Close Pair Interactions That Are Not Near the Minimum Energy

21 January 2018

1 reference

High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks

21 January 2018

1 reference

Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers

21 January 2018

1 reference

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

21 January 2018

1 reference

Characterization of a cage form of the water hexamer

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3554905

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8 April 2018

PubMed ID

21384987

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8 April 2018