Link to the University of Pittsburgh Homepage
Link to the University Library System Homepage Link to the Contact Us Form

Assessment of the performance of common density functional methods for describing the interaction energies of (H<inf>2</inf> O)<inf>6</inf> clusters

Wang, FF and Jenness, G and Al-Saidi, WA and Jordan, KD (2010) Assessment of the performance of common density functional methods for describing the interaction energies of (H<inf>2</inf> O)<inf>6</inf> clusters. Journal of Chemical Physics, 132 (13). ISSN 0021-9606

[img] Plain Text (licence)
Available under License : See the attached license file.

Download (1kB)

Abstract

Localized molecular orbital energy decomposition analysis and symmetry-adapted perturbation theory (SAPT) calculations are used to analyze the two- and three-body interaction energies of four low-energy isomers of (H 2 O)6 in order to gain insight into the performance of several popular density functionals for describing the electrostatic, exchange-repulsion, induction, and short-range dispersion interactions between water molecules. The energy decomposition analyses indicate that all density functionals considered significantly overestimate the contributions of charge transfer to the interaction energies. Moreover, in contrast to some studies that state that density functional theory (DFT) does not include dispersion interactions, we adopt a broader definition and conclude that for (H2 O)6 the short-range dispersion interactions recovered in the DFT calculations account about 75% or more of the net (short-range plus long-range) dispersion energies obtained from the SAPT calculations. © 2010 American Institute of Physics.


Share

Citation/Export:
Social Networking:
Share |

Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Wang, FF
Jenness, G
Al-Saidi, WA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 7 April 2010
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 132
Number: 13
DOI or Unique Handle: 10.1063/1.3373815
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
PubMed ID: 20387929
Date Deposited: 12 Nov 2012 14:55
Last Modified: 22 Jun 2021 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/16163

Metrics

Monthly Views for the past 3 years

Plum Analytics

Altmetric.com


Actions (login required)

View Item View Item