Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas

Hellmann, Robert

doi:10.1016/j.cplett.2014.08.057

Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas

Publication date

2014-10-03

Document type

Research article

Author

Hellmann, Robert

Organisational unit

Universität Rostock

DOI

10.1016/j.cplett.2014.08.057

URI

https://openhsu.ub.hsu-hh.de/handle/10.24405/14490

Scopus ID

2-s2.0-84908403299

Series or journal

Chemical Physics Letters

ISSN

0009-2614

Periodical volume

613

First page

133

Last page

138

Peer-reviewed

✅

Part of the university bibliography

Nein

Language

English

Abstract

A four-dimensional intermolecular potential energy surface (PES) for two rigid carbon dioxide molecules was determined from quantum-chemical ab initio calculations. Interaction energies for 1229 CO₂-CO₂ configurations were computed at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supple-mented with bond functions. An analytical site-site potential function with seven sites per CO₂ molecule was fitted to the interaction energies. The PES was validated by calculating the second virial coefficient as well as viscosity and thermal conductivity in the dilute-gas limit.

Version

Not applicable (or unknown)

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