Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Standard

Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes. / Mackeprang, Kasper; Vogt, Emil; Lisy, James M.; Kjærgaard, Henrik G.

I: Chemical Physics Letters, Bind 692, 2018, s. 291-297.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Mackeprang, K, Vogt, E, Lisy, JM & Kjærgaard, HG 2018, 'Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes', Chemical Physics Letters, bind 692, s. 291-297. https://doi.org/10.1016/j.cplett.2017.12.019

APA

Mackeprang, K., Vogt, E., Lisy, J. M., & Kjærgaard, H. G. (2018). Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes. Chemical Physics Letters, 692, 291-297. https://doi.org/10.1016/j.cplett.2017.12.019

Vancouver

Mackeprang K, Vogt E, Lisy JM, Kjærgaard HG. Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes. Chemical Physics Letters. 2018;692:291-297. https://doi.org/10.1016/j.cplett.2017.12.019

Author

Mackeprang, Kasper ; Vogt, Emil ; Lisy, James M. ; Kjærgaard, Henrik G. / Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes. I: Chemical Physics Letters. 2018 ; Bind 692. s. 291-297.

Bibtex

@article{1448898df1e54337ad54169fe89c99cf,
title = "Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes",
abstract = " Vibrational transition frequencies and oscillator strengths of the FH-stretching transitions in the FH⋯CO, FH⋯FH, FH⋯CO 2 and FH⋯N 2 complexes were calculated with different vibrational models. The calculated vibrational frequencies were found to agree well with experimental values. The experimental oscillator strengths of the FH-stretches in the FH monomer and FH dimer were also predicted well by the different vibrational models. However, with our best theoretical methods there is still a factor of 2–4 between the experimental and calculated oscillator strengths for the FH-stretches in the FH⋯CO, FH⋯CO 2 and FH⋯N 2 complexes. ",
keywords = "Frequency redshift, Hydrogen fluoride complexes, Intensity enhancement, Local mode, Perturbation theory, Vibrational spectroscopy",
author = "Kasper Mackeprang and Emil Vogt and Lisy, {James M.} and Kj{\ae}rgaard, {Henrik G.}",
year = "2018",
doi = "10.1016/j.cplett.2017.12.019",
language = "English",
volume = "692",
pages = "291--297",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes

AU - Mackeprang, Kasper

AU - Vogt, Emil

AU - Lisy, James M.

AU - Kjærgaard, Henrik G.

PY - 2018

Y1 - 2018

N2 - Vibrational transition frequencies and oscillator strengths of the FH-stretching transitions in the FH⋯CO, FH⋯FH, FH⋯CO 2 and FH⋯N 2 complexes were calculated with different vibrational models. The calculated vibrational frequencies were found to agree well with experimental values. The experimental oscillator strengths of the FH-stretches in the FH monomer and FH dimer were also predicted well by the different vibrational models. However, with our best theoretical methods there is still a factor of 2–4 between the experimental and calculated oscillator strengths for the FH-stretches in the FH⋯CO, FH⋯CO 2 and FH⋯N 2 complexes.

AB - Vibrational transition frequencies and oscillator strengths of the FH-stretching transitions in the FH⋯CO, FH⋯FH, FH⋯CO 2 and FH⋯N 2 complexes were calculated with different vibrational models. The calculated vibrational frequencies were found to agree well with experimental values. The experimental oscillator strengths of the FH-stretches in the FH monomer and FH dimer were also predicted well by the different vibrational models. However, with our best theoretical methods there is still a factor of 2–4 between the experimental and calculated oscillator strengths for the FH-stretches in the FH⋯CO, FH⋯CO 2 and FH⋯N 2 complexes.

KW - Frequency redshift

KW - Hydrogen fluoride complexes

KW - Intensity enhancement

KW - Local mode

KW - Perturbation theory

KW - Vibrational spectroscopy

U2 - 10.1016/j.cplett.2017.12.019

DO - 10.1016/j.cplett.2017.12.019

M3 - Journal article

AN - SCOPUS:85039173355

VL - 692

SP - 291

EP - 297

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 220845329