|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||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.
|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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