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

Plain Text (licence) Available under License : See the attached license file. Download (1kB)

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 (CO2)n clusters and also gives the second virial coefficients and radial distribution functions of supercritical CO2 in excellent agreement with experiment. © 2012 Springer-Verlag.

---

Share

Citation/Export:	Select format... Citation - Text Citation - HTML Endnote BibTex Dublin Core OpenURL MARC (ISO 2709) METS MODS EP3 XML Reference Manager Refer
Social Networking:	Share |

---

Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Wang, FF Kumar, R Jordan, KD jordan@pitt.edu JORDAN
Date:	1 January 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:	12 Jun 2021 22:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/18579

---

Metrics

Monthly Views for the past 3 years

Plum Analytics

Altmetric.com

---

Actions (login required)

View Item