The protonated HCl dimer and trimer complexes were prepared by pulsed discharges in supersonic expansions of helium or argon doped with HCl and hydrogen. The ions were mass selected in a reflectron time-of-flight spectrometer and investigated with photodissociation spectroscopy in the IR and near-IR regions. Anharmonic vibrational frequencies were computed with VPT2 at the MP2/cc-pVTZ level of theory. The Cl–H stretching fundamentals and overtones were measured in addition to stretch–torsion combinations. VPT2 theory at this level confirms the proton-bound structure of the dimer complex and provides a reasonably good description of the anharmonic vibrations in this system. The trimer has a HCl–HClH+–ClH structure in which a central chloronium ion is solvated by two HCl molecules via hydrogen bonding. VPT2 reproduces anharmonic frequencies for this system, including several combinations involving core ion Cl–H stretches, but fails to describe the relative band intensities.
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7 October 2021
Research Article|
October 01 2021
Infrared spectroscopy of the protonated HCl dimer and trimer
J. Philipp Wagner
;
J. Philipp Wagner
Department of Chemistry, University of Georgia
, 140 Cedar Street, Athens, Georgia 30602, USA
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David C. McDonald;
David C. McDonald
Department of Chemistry, University of Georgia
, 140 Cedar Street, Athens, Georgia 30602, USA
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Jason E. Colley;
Jason E. Colley
Department of Chemistry, University of Georgia
, 140 Cedar Street, Athens, Georgia 30602, USA
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Peter R. Franke;
Peter R. Franke
Department of Chemistry, University of Georgia
, 140 Cedar Street, Athens, Georgia 30602, USA
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Michael A. Duncan
Michael A. Duncan
a)
Department of Chemistry, University of Georgia
, 140 Cedar Street, Athens, Georgia 30602, USA
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 155, 134302 (2021)
Article history
Received:
August 02 2021
Accepted:
September 09 2021
Citation
J. Philipp Wagner, David C. McDonald, Jason E. Colley, Peter R. Franke, Michael A. Duncan; Infrared spectroscopy of the protonated HCl dimer and trimer. J. Chem. Phys. 7 October 2021; 155 (13): 134302. https://doi.org/10.1063/5.0065477
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