Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations

Torsha Moitra, Diana Madsen, Ove Christiansen*, Sonia Coriani

*Corresponding author for this work

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Abstract

Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck–Condon factors. The potential energy surfaces for ground and core-excited states were obtained at the core-valence separated CC2, CCSD, CCSDR(3), and CC3 levels of theory, employing the adaptive density-guided approach scheme to select the single points at which to perform the energy calculations. We put forward an initial attempt to include pair-mode coupling terms to describe the potential of polyatomic molecules.
Original languageEnglish
Article number234111
JournalJournal of Chemical Physics
Volume153
Issue number23
ISSN0021-9606
DOIs
Publication statusPublished - 2020

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