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

Rolf H. Myhre, Sonia Coriani^*, Henrik Koch

^*Corresponding author for this work

Department of Chemistry

Norwegian University of Science and Technology

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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.

Original language	English
Journal	Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume	123
Issue number	45
Pages (from-to)	9701-9711
ISSN	1089-5639
DOIs	https://doi.org/10.1021/acs.jpca.9b06590
Publication status	Published - 2019

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title = "X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory",

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.",

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doi = "10.1021/acs.jpca.9b06590",

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T1 - X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

AU - Myhre, Rolf H.

AU - Coriani, Sonia

AU - Koch, Henrik

PY - 2019

Y1 - 2019

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpca.9b06590

DO - 10.1021/acs.jpca.9b06590

M3 - Journal article

C2 - 31549830

SN - 1089-5639

VL - 123

SP - 9701

EP - 9711

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

IS - 45

ER -

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

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