Theoretical absorption spectrum of the Ar–CO van der Waals complex

Abstract
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.
Description
Bibliographic reference
LÓPEZ CACHEIRO, Javier ; FERNÁNDEZ, Berta ; BONDO PEDERSEN, Thomas ; KOCH, Henrik. Theoretical absorption spectrum of the Ar–CO van der Waals complex. En: Journal of Chemical Physics, 2003, vol. 118, no. 21
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