Quasidegenerate perturbation theory within the configuration interaction approach (QDPT-CI) is applied to the calculation of the valence and core photoelectron spectra of the Ne atom. A detailed investigation on the requirements of basis set and correlation level for convergent calculations is performed showing the importance of the inclusion of angular momentum functions in the basis set.The well defined scheme 2h-1p/4h-3p QDPT-CI appears adequate to describe quantitatively both the energies and intensities of core and valence satellite structures of Ne.

Highly correlated QDPTCI calculation of valence and core photoelectron spectra of Ne

FRONZONI, GIOVANNA;DECLEVA, PIETRO
1997

Abstract

Quasidegenerate perturbation theory within the configuration interaction approach (QDPT-CI) is applied to the calculation of the valence and core photoelectron spectra of the Ne atom. A detailed investigation on the requirements of basis set and correlation level for convergent calculations is performed showing the importance of the inclusion of angular momentum functions in the basis set.The well defined scheme 2h-1p/4h-3p QDPT-CI appears adequate to describe quantitatively both the energies and intensities of core and valence satellite structures of Ne.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11368/1694091
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