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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