Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations

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Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations. / Bork, Nicolai Christian; Du, Lin; Kjærgaard, Henrik Grum.

I: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Bind 118, Nr. 8, 2014, s. 1384-1389.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Bork, NC, Du, L & Kjærgaard, HG 2014, 'Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations', Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, bind 118, nr. 8, s. 1384-1389. https://doi.org/10.1021/jp411567x

APA

Bork, N. C., Du, L., & Kjærgaard, H. G. (2014). Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 118(8), 1384-1389. https://doi.org/10.1021/jp411567x

Vancouver

Bork NC, Du L, Kjærgaard HG. Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations. Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2014;118(8):1384-1389. https://doi.org/10.1021/jp411567x

Author

Bork, Nicolai Christian ; Du, Lin ; Kjærgaard, Henrik Grum. / Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations. I: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2014 ; Bind 118, Nr. 8. s. 1384-1389.

Bibtex

@article{0d8f5394783a490c87308b29902de564,
title = "Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations",
abstract = "Models of atmospheric aerosol formation are dependent on accurate Gibbs free binding energies (ΔG°) of gaseous acids and bases, but for most acid–base pairs, only ab initio data are available. We report a combined experimental and theoretical study of the gaseous molecular complex of dimethylsulfide (DMS) and HCl. On the basis of infrared spectroscopy and anharmonic local mode calculations, we determine ΔG(295K)° to be between 6.2 and 11.1 kJ mol(–1). We test the performance of MP2 and five often used DFT functionals with respect to this result. M06-2X performs the best, but also the MP2 prediction is within the experimental range. We find that coupled cluster corrections to the electronic energy improves ΔG° estimates if and only if triple excitations are included. These estimates may be further improved by applying vibrational scaling factors to account for anharmonicity. Hereby, all but the PW91 based predictions are within the experimental range.",
author = "Bork, {Nicolai Christian} and Lin Du and Kj{\ae}rgaard, {Henrik Grum}",
year = "2014",
doi = "10.1021/jp411567x",
language = "English",
volume = "118",
pages = "1384--1389",
journal = "Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "8",

}

RIS

TY - JOUR

T1 - Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations

AU - Bork, Nicolai Christian

AU - Du, Lin

AU - Kjærgaard, Henrik Grum

PY - 2014

Y1 - 2014

N2 - Models of atmospheric aerosol formation are dependent on accurate Gibbs free binding energies (ΔG°) of gaseous acids and bases, but for most acid–base pairs, only ab initio data are available. We report a combined experimental and theoretical study of the gaseous molecular complex of dimethylsulfide (DMS) and HCl. On the basis of infrared spectroscopy and anharmonic local mode calculations, we determine ΔG(295K)° to be between 6.2 and 11.1 kJ mol(–1). We test the performance of MP2 and five often used DFT functionals with respect to this result. M06-2X performs the best, but also the MP2 prediction is within the experimental range. We find that coupled cluster corrections to the electronic energy improves ΔG° estimates if and only if triple excitations are included. These estimates may be further improved by applying vibrational scaling factors to account for anharmonicity. Hereby, all but the PW91 based predictions are within the experimental range.

AB - Models of atmospheric aerosol formation are dependent on accurate Gibbs free binding energies (ΔG°) of gaseous acids and bases, but for most acid–base pairs, only ab initio data are available. We report a combined experimental and theoretical study of the gaseous molecular complex of dimethylsulfide (DMS) and HCl. On the basis of infrared spectroscopy and anharmonic local mode calculations, we determine ΔG(295K)° to be between 6.2 and 11.1 kJ mol(–1). We test the performance of MP2 and five often used DFT functionals with respect to this result. M06-2X performs the best, but also the MP2 prediction is within the experimental range. We find that coupled cluster corrections to the electronic energy improves ΔG° estimates if and only if triple excitations are included. These estimates may be further improved by applying vibrational scaling factors to account for anharmonicity. Hereby, all but the PW91 based predictions are within the experimental range.

U2 - 10.1021/jp411567x

DO - 10.1021/jp411567x

M3 - Journal article

C2 - 24533924

VL - 118

SP - 1384

EP - 1389

JO - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

JF - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

SN - 1520-6106

IS - 8

ER -

ID: 131023280