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X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

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DOI

  • Rolf H. Myhre, Univ Oslo, University of Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem
  • ,
  • Sonia Coriani, Tech Univ Denmark, Technical University of Denmark, DTU Chem Engn
  • ,
  • Henrik Koch, Scuola Normale Super Pisa, Scuola Normale Superiore di Pisa

The coupled cluster models CCSD and CC3 are used to investigate the (core) excited states and ionization energies of glycine in the gas phase. Excited states and ionization energies in the UV spectral range are calculated using a standard coupled cluster linear response, while core-level excited states and ionization potentials are calculated using the core-valence separation approximation. The temperature dependence from different conformers is also assessed.

Original languageEnglish
JournalJournal of Physical Chemistry A
Volume123
Issue45
Pages (from-to)9701-9711
Number of pages11
ISSN1089-5639
DOIs
Publication statusPublished - Nov 2019

    Research areas

  • DIAGRAMMATIC CONSTRUCTION SCHEME, POLARIZATION PROPAGATOR, EXCITATION-SPECTRA, ABSORPTION SPECTRA, MOLECULAR-SYSTEMS, SHELL MOLECULES, EXCITED-STATES, BASIS-SETS, CONFORMERS, APPROXIMATION

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