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A distributed point polarizable force field for carbon dioxide

Wang, FF and Kumar, R and Jordan, KD (2012) A distributed point polarizable force field for carbon dioxide. Theoretical Chemistry Accounts, 131 (3). 1 - 8. ISSN 1432-881X

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Abstract

A distributed point polarizable model potential for carbon dioxide, with explicit terms for charge penetration and induction, is introduced. This model potential accurately describes the structures and interaction energies of small (CO 2 ) n clusters and also gives the second virial coefficients and radial distribution functions of supercritical CO 2 in excellent agreement with experiment. © 2012 Springer-Verlag.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Wang, FF
Kumar, R
Jordan, KDjordan@pitt.eduJORDAN
Date: 1 March 2012
Date Type: Publication
Journal or Publication Title: Theoretical Chemistry Accounts
Volume: 131
Number: 3
Page Range: 1 - 8
DOI or Unique Handle: 10.1007/s00214-012-1132-z
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1432-881X
Date Deposited: 30 Apr 2013 20:39
Last Modified: 16 Mar 2019 14:55
URI: http://d-scholarship.pitt.edu/id/eprint/18579

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