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

Rolf H Myhre; Sonia Coriani; Henrik Koch

doi:10.1021/acs.jpca.9b06590

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

J Phys Chem A. 2019 Nov 14;123(45):9701-9711. doi: 10.1021/acs.jpca.9b06590. Epub 2019 Oct 31.

Authors

Rolf H Myhre^{1

2}, Sonia Coriani^{3

4}, Henrik Koch^{1

5}

Affiliations

¹ Department of Chemistry , Norwegian University of Science and Technology, NTNU , 7491 Trondheim , Norway.
² Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry , University of Oslo , 0315 Oslo , Norway.
³ DTU Chemistry , Technical University of Denmark , DK-2800 Kongens Lyngby , Denmark.
⁴ Aarhus Institute of Advanced Studies , Aarhus University , DK-8000 Aarhus C , Denmark.
⁵ Scuola Normale Superiore , Piazza dei Cavalieri 7 , 56126 Pisa , Italy.

PMID: 31549830
DOI: 10.1021/acs.jpca.9b06590

Abstract

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.