Based on the results of a recent study where the rovibrational energy levels of the Ar-CO van der Waals complex were evaluated from a three-dimensional intermolecular potential energy surface obtained with the CCSD(T) method and the aug-cc-pVQZ-33211 basis set, the evaluation of the spectrum was continued by calculating the three-dimensional electrical dipole surface and from there the temperature-dependent spectral intensities. As such, the coupled cluster singles and doubles (CCSD) method and the aug-cc-pVTZ-33211 basis set was used for calculating the dipole surface.
Theoretical absorption spectrum of the Ar-CO van der Waals complex
Koch, Henrik
2003
Abstract
Based on the results of a recent study where the rovibrational energy levels of the Ar-CO van der Waals complex were evaluated from a three-dimensional intermolecular potential energy surface obtained with the CCSD(T) method and the aug-cc-pVQZ-33211 basis set, the evaluation of the spectrum was continued by calculating the three-dimensional electrical dipole surface and from there the temperature-dependent spectral intensities. As such, the coupled cluster singles and doubles (CCSD) method and the aug-cc-pVTZ-33211 basis set was used for calculating the dipole surface.File in questo prodotto:
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