Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding

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Standard

Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding. / Vogt, Emil; Bertran Valls, Pablo; Kjaergaard, Henrik G.

I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 124, Nr. 5, 06.02.2020, s. 932-942.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Vogt, E, Bertran Valls, P & Kjaergaard, HG 2020, 'Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, bind 124, nr. 5, s. 932-942. https://doi.org/10.1021/acs.jpca.9b10682

APA

Vogt, E., Bertran Valls, P., & Kjaergaard, H. G. (2020). Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 124(5), 932-942. https://doi.org/10.1021/acs.jpca.9b10682

Vancouver

Vogt E, Bertran Valls P, Kjaergaard HG. Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2020 feb. 6;124(5):932-942. https://doi.org/10.1021/acs.jpca.9b10682

Author

Vogt, Emil ; Bertran Valls, Pablo ; Kjaergaard, Henrik G. / Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding. I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2020 ; Bind 124, Nr. 5. s. 932-942.

Bibtex

@article{a251726642ed4d1d9b9ebe2c3ae3ed27,
title = "Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding",
abstract = "Absolute OH- and OD-stretching transition intensities have been calculated for a series of alcohols (methanol, ethanol, 2-propanol, 1-propanol, and tert-butanol) with one-dimensional (1D) and three-dimensional (3D) local mode models. We compare the calculated intensities for the ΔvOH = 1-5 and ΔvOD = 1-3 transitions with experimental values. Potential energy and dipole moment surfaces are calculated at the CCSD(T)-F12a/VDZ-F12 level of theory. The 1D local mode model includes only the OH(D)-stretching mode, whereas the 3D local mode model also includes the CO-stretching and COH(D)-bending modes. We analyze the effect on vibrational intensities of using either a molecule-fixed Eckart frame or a space-fixed Cartesian frame. We find that both Eckart embedding and inclusion of the CO-stretching and COH(D)-bending modes in the local mode model are important for the OH/OD-stretching fundamental transition intensities, but have a minor effect on overtone intensities. The 3D reduced-dimensional local model, when combined with coupled cluster surfaces, accurately predicts OH/OD-stretching transition intensities and wavenumbers, for all alcohols included in this work.",
author = "Emil Vogt and {Bertran Valls}, Pablo and Kjaergaard, {Henrik G}",
year = "2020",
month = feb,
day = "6",
doi = "10.1021/acs.jpca.9b10682",
language = "English",
volume = "124",
pages = "932--942",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "5",

}

RIS

TY - JOUR

T1 - Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding

AU - Vogt, Emil

AU - Bertran Valls, Pablo

AU - Kjaergaard, Henrik G

PY - 2020/2/6

Y1 - 2020/2/6

N2 - Absolute OH- and OD-stretching transition intensities have been calculated for a series of alcohols (methanol, ethanol, 2-propanol, 1-propanol, and tert-butanol) with one-dimensional (1D) and three-dimensional (3D) local mode models. We compare the calculated intensities for the ΔvOH = 1-5 and ΔvOD = 1-3 transitions with experimental values. Potential energy and dipole moment surfaces are calculated at the CCSD(T)-F12a/VDZ-F12 level of theory. The 1D local mode model includes only the OH(D)-stretching mode, whereas the 3D local mode model also includes the CO-stretching and COH(D)-bending modes. We analyze the effect on vibrational intensities of using either a molecule-fixed Eckart frame or a space-fixed Cartesian frame. We find that both Eckart embedding and inclusion of the CO-stretching and COH(D)-bending modes in the local mode model are important for the OH/OD-stretching fundamental transition intensities, but have a minor effect on overtone intensities. The 3D reduced-dimensional local model, when combined with coupled cluster surfaces, accurately predicts OH/OD-stretching transition intensities and wavenumbers, for all alcohols included in this work.

AB - Absolute OH- and OD-stretching transition intensities have been calculated for a series of alcohols (methanol, ethanol, 2-propanol, 1-propanol, and tert-butanol) with one-dimensional (1D) and three-dimensional (3D) local mode models. We compare the calculated intensities for the ΔvOH = 1-5 and ΔvOD = 1-3 transitions with experimental values. Potential energy and dipole moment surfaces are calculated at the CCSD(T)-F12a/VDZ-F12 level of theory. The 1D local mode model includes only the OH(D)-stretching mode, whereas the 3D local mode model also includes the CO-stretching and COH(D)-bending modes. We analyze the effect on vibrational intensities of using either a molecule-fixed Eckart frame or a space-fixed Cartesian frame. We find that both Eckart embedding and inclusion of the CO-stretching and COH(D)-bending modes in the local mode model are important for the OH/OD-stretching fundamental transition intensities, but have a minor effect on overtone intensities. The 3D reduced-dimensional local model, when combined with coupled cluster surfaces, accurately predicts OH/OD-stretching transition intensities and wavenumbers, for all alcohols included in this work.

U2 - 10.1021/acs.jpca.9b10682

DO - 10.1021/acs.jpca.9b10682

M3 - Journal article

C2 - 31913643

VL - 124

SP - 932

EP - 942

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 - 5

ER -

ID: 243195462