Infrared spectrum and intermolecular potential energy surface of the CO-O2 dimer

Physical Chemistry Chemical Physics : PCCP
A J BarclayTucker Carrington

Abstract

Only a few weakly-bound complexes containing the O2 molecule have been characterized by high resolution spectroscopy, no doubt due to the complications added by the oxygen molecule's unpaired electron spin. Here we report an extensive infrared spectrum of CO-O2, observed in the CO fundamental band region using a tunable quantum cascade laser to probe a pulsed supersonic jet expansion. The rotational energy level pattern derived from the spectrum consists of stacks of levels characterized by the total angular momentum, J, and its projection on the intermolecular axis, K. Five such stacks are observed in the ground vibrational state, and ten in the excited state (ν(CO) = 1). They are divided into two groups, with no observed transitions between groups. The groups correspond to different projections of the O2 electron spin, and correlate with the two lowest fine structure states of O2, (N, J) = (1, 0) and (1, 2). The rotational constant of the lowest K = 0 stack implies an effective intermolecular separation of 3.82 Å, but this should be interpreted with caution since it ignores possible effects of electron spin. A new high-level 4-dimensional potential energy surface is developed for CO-O2, and rotational energy levels are calcul...Continue Reading

References

May 28, 2005·The Journal of Chemical Physics·Kohsuke SumaYasuki Endo
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Apr 10, 2012·The Journal of Chemical Physics·James BrownTucker Carrington
Sep 25, 2012·The Journal of Chemical Physics·Estela Carmona-NovilloRamón Hernández-Lamoneda
Feb 19, 2013·The Journal of Physical Chemistry. a·Mojtaba RezaeiA R W McKellar
Jun 7, 2013·The Journal of Physical Chemistry. a·Richard DawesTucker Carrington
Oct 5, 2013·The Journal of Physical Chemistry. a·Mojtaba RezaeiA R W McKellar
Mar 25, 2014·The Journal of Chemical Physics·James BrownRichard Dawes
Feb 3, 2018·The Journal of Chemical Physics·L A SurinA van der Avoird
Apr 27, 2018·Physical Chemistry Chemical Physics : PCCP·Hubert CybulskiBerta Fernández

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Citations

Mar 21, 2019·Physical Chemistry Chemical Physics : PCCP·Sangeeta SurRichard Dawes
Sep 1, 2019·The Journal of Chemical Physics·Eduardo Castro-JuárezRichard Dawes
Oct 6, 2020·Physical Chemistry Chemical Physics : PCCP·Ernesto Quintas-SánchezTucker Carrington
Jan 28, 2021·The Journal of Chemical Physics·Benjamin DesrousseauxFrançois Lique
Jan 28, 2021·Annual Review of Physical Chemistry·Ernesto Quintas-Sánchez, Richard Dawes
Dec 24, 2018·Journal of Chemical Information and Modeling·Ernesto Quintas-Sánchez, Richard Dawes

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