Intermolecular potential energy surface and thermophysical properties of propane

Hellmann, Robert

doi:10.1063/1.4978412

Intermolecular potential energy surface and thermophysical properties of propane

Publication date

2017-03-16

Document type

Research article

Author

Hellmann, Robert

Organisational unit

Universität Rostock

DOI

10.1063/1.4978412

URI

https://openhsu.ub.hsu-hh.de/handle/10.24405/14478

Scopus ID

2-s2.0-85015639648

Pubmed ID

28330364

Series or journal

The journal of chemical physics : JCP

ISSN

0021-9606

1089-7690

Periodical volume

146

Periodical issue

11

Peer-reviewed

✅

Part of the university bibliography

Nein

Language

English

Abstract

A six-dimensional potential energy surface (PES) for the interaction of two rigid propane molecules was determined from supermolecular ab initio calculations up to the coupled cluster with single, double, and perturbative triple excitations level of theory for 9452 configurations. An analytical site-site potential function with 14 sites per molecule was fitted to the calculated interaction energies. To validate the analytical PES, the second virial coefficient and the dilute gas shear viscosity and thermal conductivity of propane were computed. The dispersion part of the potential function was slightly adjusted such that quantitative agreement with the most accurate experimental data for the second virial coefficient at room temperature was achieved. The adjusted PES yields values for the three properties that are in very good agreement with the best experimental data at all temperatures.

Version

Not applicable (or unknown)

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