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

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 sta...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 123; no. 45; pp. 9701 - 9711
Main Authors Myhre, Rolf H, Coriani, Sonia, Koch, Henrik
Format Journal Article
LanguageEnglish
Published American Chemical Society 14.11.2019
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Summary: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.
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ISSN:1089-5639
1520-5215
DOI:10.1021/acs.jpca.9b06590