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RESEARCH PRODUCT
Theoretical absorption spectrum of the Ar–CO van der Waals complex
Henrik KochBerta FernándezJavier López CacheiroThomas Bondo Pedersensubject
Coupled Cluster CalculationsAbsorption spectroscopyGeneral Physics and AstronomySpectral Line IntensitySpectral linesymbols.namesakePhysics and Astronomy (all)Argon ; Carbon Compounds ; Quasimolecules ; Molecular Moments ; Coupled Cluster Calculations ; Rotational-Vibrational States ; Spectral Line Intensity ; SpectraQuasimoleculesPhysics::Atomic and Molecular ClustersArgonPhysics::Chemical PhysicsPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]Rotational-Vibrational StatesBasis setMolecular MomentsChemistryIntermolecular forceRotational–vibrational spectroscopySpectraCarbon CompoundsUNESCO::FÍSICA::Química físicaElectric dipole momentCoupled clusterPhysics::Space Physicssymbolsvan der Waals forceAtomic physicsdescription
The three-dimensional intermolecular electric dipole moment surface of Ar–CO is calculated at the coupled cluster singles and doubles level of theory with the aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions. Using the rovibrational energies and wave functions of our recent study [J. Chem. Phys. 117, 6562 (2002)], temperature-dependent spectral intensities are evaluated and compared to available experimental data. Based on the theoretical spectrum, alternative assignments of the experimentally observed lines in the fundamental band of CO around 2160 and 2166 cm−1 are suggested. Thomas.Bondo@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-06-01 |