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.
2003
Physics and Astronomy (all); Physical and Theoretical Chemistry
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69956
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 11
  • ???jsp.display-item.citation.isi??? 9
social impact