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Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations

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Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations. / Moitra, Torsha; Madsen, Diana; Christiansen, Ove; Coriani, Sonia.

I: The Journal of Chemical Physics, Bind 153, Nr. 23, 234111, 12.2020.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

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Moitra, Torsha ; Madsen, Diana ; Christiansen, Ove ; Coriani, Sonia. / Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations. I: The Journal of Chemical Physics. 2020 ; Bind 153, Nr. 23.

Bibtex

@article{b6a40fb620c647a88ee095798b12ab58,
title = "Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations",
abstract = "Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy surfaces for ground and core-excited states were obtained at the core-valence separated CC2, CCSD, CCSDR(3), and CC3 levels of theory, employing the adaptive density-guided approach scheme to select the single points at which to perform the energy calculations. We put forward an initial attempt to include pair-mode coupling terms to describe the potential of polyatomic molecules.",
author = "Torsha Moitra and Diana Madsen and Ove Christiansen and Sonia Coriani",
year = "2020",
month = dec,
doi = "10.1063/5.0030202",
language = "English",
volume = "153",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "23",

}

RIS

TY - JOUR

T1 - Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations

AU - Moitra, Torsha

AU - Madsen, Diana

AU - Christiansen, Ove

AU - Coriani, Sonia

PY - 2020/12

Y1 - 2020/12

N2 - Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy surfaces for ground and core-excited states were obtained at the core-valence separated CC2, CCSD, CCSDR(3), and CC3 levels of theory, employing the adaptive density-guided approach scheme to select the single points at which to perform the energy calculations. We put forward an initial attempt to include pair-mode coupling terms to describe the potential of polyatomic molecules.

AB - Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy surfaces for ground and core-excited states were obtained at the core-valence separated CC2, CCSD, CCSDR(3), and CC3 levels of theory, employing the adaptive density-guided approach scheme to select the single points at which to perform the energy calculations. We put forward an initial attempt to include pair-mode coupling terms to describe the potential of polyatomic molecules.

U2 - 10.1063/5.0030202

DO - 10.1063/5.0030202

M3 - Journal article

C2 - 33353336

VL - 153

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 23

M1 - 234111

ER -