Title: Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas
Authors: Hellmann, Robert 
Language: eng
Issue Date: 3-Oct-2014
Document Type: Article
Journal / Series / Working Paper (HSU): Chemical Physics Letters
Volume: 613
Page Start: 133
Page End: 138
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.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00092614
Publisher DOI: 10.1016/j.cplett.2014.08.057
Appears in Collections:6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)

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