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Application of the SCC-DFTB method to H<sup>+</sup>(H<inf>2</inf>O) <inf>6</inf>, H<sup>+</sup>(H<inf>2</inf>O)<inf>21</inf>, and H<sup>+</sup> (H<inf>2</inf>O)<inf>22</inf>

Choi, TH and Jordan, KD (2010) Application of the SCC-DFTB method to H<sup>+</sup>(H<inf>2</inf>O) <inf>6</inf>, H<sup>+</sup>(H<inf>2</inf>O)<inf>21</inf>, and H<sup>+</sup> (H<inf>2</inf>O)<inf>22</inf>. Journal of Physical Chemistry B, 114 (20). 6932 - 6936. ISSN 1520-6106

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Abstract

The low-lying potential energy minima of the H (H O) , n = 6, 21, and 22, protonated water clusters have been investigated using two versions of the self-consistent-charge density-functional tight-binding plus dispersion (SCC-DFTB+D) electronic structure methods. The relative energies of different isomers calculated using the SCC-DFTB+D methods are compared with the results of DFT and MP2 calculations. This comparison reveals that for H (H O) the SCC-DFTB+D method with H-bonding and third-order corrections more closely reproduces the results of the MP2 calculations, whereas for the n = 21 and 22 clusters, the uncorrected SCC-DFTB+D method performs better. Both versions of the SCC-DFTB+D method are found to be biased toward Zundel structures. © 2010 American Chemical Society. + + 2 n 2 6


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Choi, TH
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 27 May 2010
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 114
Number: 20
Page Range: 6932 - 6936
DOI or Unique Handle: 10.1021/jp912289e
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
MeSH Headings: Hydrogen Bonding; Monte Carlo Method; Thermodynamics; Water--chemistry
PubMed ID: 20433189
Date Deposited: 07 Nov 2012 19:28
Last Modified: 30 Mar 2021 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/16169

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