The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: a physical picture

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Standard

The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes : a physical picture. / Mackeprang, Kasper; Kjærgaard, Henrik Grum; Salmi, Teemu; Hänninen, Vesa; Halonen, Lauri.

I: Journal of Chemical Physics, Bind 140, 184309, 2014.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Mackeprang, K, Kjærgaard, HG, Salmi, T, Hänninen, V & Halonen, L 2014, 'The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: a physical picture', Journal of Chemical Physics, bind 140, 184309. https://doi.org/10.1063/1.4873420

APA

Mackeprang, K., Kjærgaard, H. G., Salmi, T., Hänninen, V., & Halonen, L. (2014). The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: a physical picture. Journal of Chemical Physics, 140, [184309]. https://doi.org/10.1063/1.4873420

Vancouver

Mackeprang K, Kjærgaard HG, Salmi T, Hänninen V, Halonen L. The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: a physical picture. Journal of Chemical Physics. 2014;140. 184309. https://doi.org/10.1063/1.4873420

Author

Mackeprang, Kasper ; Kjærgaard, Henrik Grum ; Salmi, Teemu ; Hänninen, Vesa ; Halonen, Lauri. / The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes : a physical picture. I: Journal of Chemical Physics. 2014 ; Bind 140.

Bibtex

@article{089916d5803b49b69cfe26c9f1b70050,
title = "The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: a physical picture",
abstract = "We describe the vibrational transitions of the donor unit in water dimer with an approach that is based on a three-dimensional local mode model. We perform a perturbative treatment of the intermolecular vibrational modes to improve the transition wavenumber of the hydrogen bonded OH-stretching transition. The model accurately predicts the transition wavenumbers of the vibrations in water dimer compared to experimental values and provides a physical picture that explains the redshift of the hydrogen bonded OH-oscillator. We find that it is unnecessary to include all six intermolecular modes in the vibrational model and that their effect can, to a good approximation, be computed using a potential energy surface calculated at a lower level electronic structure method than that used for the unperturbed model.",
author = "Kasper Mackeprang and Kj{\ae}rgaard, {Henrik Grum} and Teemu Salmi and Vesa H{\"a}nninen and Lauri Halonen",
year = "2014",
doi = "10.1063/1.4873420",
language = "English",
volume = "140",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",

}

RIS

TY - JOUR

T1 - The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes

T2 - a physical picture

AU - Mackeprang, Kasper

AU - Kjærgaard, Henrik Grum

AU - Salmi, Teemu

AU - Hänninen, Vesa

AU - Halonen, Lauri

PY - 2014

Y1 - 2014

N2 - We describe the vibrational transitions of the donor unit in water dimer with an approach that is based on a three-dimensional local mode model. We perform a perturbative treatment of the intermolecular vibrational modes to improve the transition wavenumber of the hydrogen bonded OH-stretching transition. The model accurately predicts the transition wavenumbers of the vibrations in water dimer compared to experimental values and provides a physical picture that explains the redshift of the hydrogen bonded OH-oscillator. We find that it is unnecessary to include all six intermolecular modes in the vibrational model and that their effect can, to a good approximation, be computed using a potential energy surface calculated at a lower level electronic structure method than that used for the unperturbed model.

AB - We describe the vibrational transitions of the donor unit in water dimer with an approach that is based on a three-dimensional local mode model. We perform a perturbative treatment of the intermolecular vibrational modes to improve the transition wavenumber of the hydrogen bonded OH-stretching transition. The model accurately predicts the transition wavenumbers of the vibrations in water dimer compared to experimental values and provides a physical picture that explains the redshift of the hydrogen bonded OH-oscillator. We find that it is unnecessary to include all six intermolecular modes in the vibrational model and that their effect can, to a good approximation, be computed using a potential energy surface calculated at a lower level electronic structure method than that used for the unperturbed model.

U2 - 10.1063/1.4873420

DO - 10.1063/1.4873420

M3 - Journal article

C2 - 24832272

VL - 140

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

M1 - 184309

ER -

ID: 131023733