Ab initio investigation of C2H2/X van der Waals complexes (X= noble gas, CO2, N2O)
(2010) 65th International Symposium on Molecular Spectroscopy — Location: Columbus USA (21.June.2010)
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- Abstract
- We will present ab initio calculations perfomed at the MP2 and CCSD(T) levels of theory on acetylene containing complexes. We used large basis sets including or not midbond functions and corrected all results for the basis sets superposition error. The influence of the monomer geometries on the properties of the complexes has been investigated. The topology of the intermolecular potential energy surfaces of the various complexes will be compared and the methodological approach adapted to the considered systems will be discussed.
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Lauzin, C., CAUET, E., DEMAISON, J., & LIEVIN, J. (2010). Ab initio investigation of C2H2/X van der Waals complexes (X= noble gas, CO2, N2O). 65th International Symposium on Molecular Spectroscopy, Columbus USA. https://hdl.handle.net/2078.5/181704