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

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Standard

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory. / Myhre, Rolf H.; Coriani, Sonia; Koch, Henrik.

In: Journal of Physical Chemistry A, Vol. 123, No. 45, 11.2019, p. 9701-9711.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Harvard

Myhre, RH, Coriani, S & Koch, H 2019, 'X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory', Journal of Physical Chemistry A, vol. 123, no. 45, pp. 9701-9711. https://doi.org/10.1021/acs.jpca.9b06590

APA

Myhre, R. H., Coriani, S., & Koch, H. (2019). X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory. Journal of Physical Chemistry A, 123(45), 9701-9711. https://doi.org/10.1021/acs.jpca.9b06590

CBE

Myhre RH, Coriani S, Koch H. 2019. X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory. Journal of Physical Chemistry A. 123(45):9701-9711. https://doi.org/10.1021/acs.jpca.9b06590

MLA

Myhre, Rolf H., Sonia Coriani and Henrik Koch. "X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory". Journal of Physical Chemistry A. 2019, 123(45). 9701-9711. https://doi.org/10.1021/acs.jpca.9b06590

Vancouver

Myhre RH, Coriani S, Koch H. X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory. Journal of Physical Chemistry A. 2019 Nov;123(45):9701-9711. https://doi.org/10.1021/acs.jpca.9b06590

Author

Myhre, Rolf H. ; Coriani, Sonia ; Koch, Henrik. / X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory. In: Journal of Physical Chemistry A. 2019 ; Vol. 123, No. 45. pp. 9701-9711.

Bibtex

@article{38cc07994c1a4fb9ac0a40c7550b8083,
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.",
keywords = "DIAGRAMMATIC CONSTRUCTION SCHEME, POLARIZATION PROPAGATOR, EXCITATION-SPECTRA, ABSORPTION SPECTRA, MOLECULAR-SYSTEMS, SHELL MOLECULES, EXCITED-STATES, BASIS-SETS, CONFORMERS, APPROXIMATION",
author = "Myhre, {Rolf H.} and Sonia Coriani and Henrik Koch",
year = "2019",
month = nov,
doi = "10.1021/acs.jpca.9b06590",
language = "English",
volume = "123",
pages = "9701--9711",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "AMER CHEMICAL SOC",
number = "45",

}

RIS

TY - JOUR

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 - 2019/11

Y1 - 2019/11

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.

KW - DIAGRAMMATIC CONSTRUCTION SCHEME

KW - POLARIZATION PROPAGATOR

KW - EXCITATION-SPECTRA

KW - ABSORPTION SPECTRA

KW - MOLECULAR-SYSTEMS

KW - SHELL MOLECULES

KW - EXCITED-STATES

KW - BASIS-SETS

KW - CONFORMERS

KW - APPROXIMATION

U2 - 10.1021/acs.jpca.9b06590

DO - 10.1021/acs.jpca.9b06590

M3 - Journal article

C2 - 31549830

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

SN - 1089-5639

IS - 45

ER -