Accuracy of XH-stretching intensities with the Deng–Fan potential
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Accuracy of XH-stretching intensities with the Deng–Fan potential. / Vogt, Emil; Sage, Daniel S.; Kjaergaard, Henrik G.
I: Molecular Physics, Bind 117, Nr. 13, 2019, s. 1629-1639.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Accuracy of XH-stretching intensities with the Deng–Fan potential
AU - Vogt, Emil
AU - Sage, Daniel S.
AU - Kjaergaard, Henrik G.
PY - 2019
Y1 - 2019
N2 - One-dimensional local mode XH-stretching (X = 16O, 19F and 35Cl) vibrational transition frequencies and intensities have been calculated for six small atmospheric relevant molecules. The calculations are done using Morse, Deng–Fan and numeric potentials at the CCSD(T)/aug-cc-pVTZ level of theory. Parameters of the Morse potential are found from the derivatives of the potential energy surface, with respect to the internal XH-stretching displacement coordinate, evaluated at the equilibrium geometry. Parameters of the Deng–Fan potential are obtained using the first two transition frequencies of the Morse potential. The dipole moment functions (DMFs) are represented by a sixth-order polynomial in the displacement coordinate fitted to dipole moment single points calculated with a finite field approach. Analytical matrix elements are derived and used to calculate oscillator strengths for the Morse and Deng–Fan potential. We compare calculated and experimentally determined oscillator strengths and transition frequencies, as well as displacement matrix elements of the different potentials. For the XH-stretching vibrations considered, the Deng–Fan potential predicts absorption intensities considerably better than the Morse potential.
AB - One-dimensional local mode XH-stretching (X = 16O, 19F and 35Cl) vibrational transition frequencies and intensities have been calculated for six small atmospheric relevant molecules. The calculations are done using Morse, Deng–Fan and numeric potentials at the CCSD(T)/aug-cc-pVTZ level of theory. Parameters of the Morse potential are found from the derivatives of the potential energy surface, with respect to the internal XH-stretching displacement coordinate, evaluated at the equilibrium geometry. Parameters of the Deng–Fan potential are obtained using the first two transition frequencies of the Morse potential. The dipole moment functions (DMFs) are represented by a sixth-order polynomial in the displacement coordinate fitted to dipole moment single points calculated with a finite field approach. Analytical matrix elements are derived and used to calculate oscillator strengths for the Morse and Deng–Fan potential. We compare calculated and experimentally determined oscillator strengths and transition frequencies, as well as displacement matrix elements of the different potentials. For the XH-stretching vibrations considered, the Deng–Fan potential predicts absorption intensities considerably better than the Morse potential.
KW - Deng–Fan analytical matrix elements
KW - Morse potential
KW - Vibrational transitions
UR - http://www.scopus.com/inward/record.url?scp=85053483473&partnerID=8YFLogxK
U2 - 10.1080/00268976.2018.1521529
DO - 10.1080/00268976.2018.1521529
M3 - Journal article
AN - SCOPUS:85053483473
VL - 117
SP - 1629
EP - 1639
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 13
ER -
ID: 226075987