NDLI: The water-carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting in-termolecular mode.

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The water-carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting in-termolecular mode.

Content Provider	Semantic Scholar
Author	Barclay, A. J. G. Avoird, Ad van Der McKellar, A. R. W. Moazzen-Ahmadi, N.
Copyright Year	2019
Abstract	Bound state rovibrational energy level calculations using a high-level intermolecular potential surface are reported for H2O-CO and D2O-CO. They predict the ground K = 1 levels to lie about 20 (12) cm-1 above K = 0 for H2O-CO (D2O-CO) in good agreement with past experiments. But the first excited K = 1 levels are predicted to lie about 3 cm-1 below their K = 0 counterparts in both cases. Line strength calculations also indicate that mid-infrared transitions from the K = 0 ground state to this seemingly anomalous excited K = 1 state should be observable. These predictions are strikingly verified by new spectroscopic measurements covering the C-O stretch region around 2200 cm-1 for H2O-CO, D2O-CO, and HOD-CO, and the O-D stretch region around 2700 cm-1 for D2O-CO, HOD-CO, and DOH-CO. The experiments probe a pulsed supersonic slit jet expansion using tunable infrared quantum cascade laser or optical parametric oscillator sources. Discrete perturbations in the O-D stretch region give an experimental lower limit to the binding energy D0 of about 340 cm-1 for D2O-CO, as compared to our calculated value of 368 cm-1. Wavefunction plots are presented to help understand the intermolecular dynamics of H2O-CO. Coriolis interactions are invoked to explain the seemingly anomalous energies of the first excited K = 1 levels.
File Format	PDF HTM / HTML
DOI	10.1039/C9CP02815C
Alternate Webpage(s)	https://www.theochem.ru.nl/files/dbase/pccp-21-14911-2019.pdf
Alternate Webpage(s)	https://export.arxiv.org/pdf/1905.10903
Alternate Webpage(s)	https://arxiv.org/pdf/1905.10903v1.pdf
Alternate Webpage(s)	http://www.rsc.org/suppdata/c9/cp/c9cp02815c/c9cp02815c1.pdf
PubMed reference number	31233060
Alternate Webpage(s)	https://doi.org/10.1039/C9CP02815C
Journal	Medline
Journal	Physical chemistry chemical physics : PCCP
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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