Theoretical and experimental study of weakly bound CO 2-(pH 2) 2 trimers

  1. Get@NRC: Theoretical and experimental study of weakly bound CO 2-(pH 2) 2 trimers (Opens in a new window)
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Journal titleJournal of Physical Chemistry A
Pages73277337; # of pages: 11
SubjectAveraging technique; Experimental studies; Global potential energy surfaces; He atoms; Infrared spectrum; Molecular axis; Spectroscopic measurements; Torsional barriers; Torsional motion; Tunneling splittings; Vibrational levels; Oligomers; Quantum chemistry; Spectroscopy; Carbon dioxide
AbstractThe infrared spectrum of CO 2-(pH 2) 2 trimers is predicted by performing exact basis-set calculations on a global potential energy surface defined as the sum of accurately known two-body pH 2-CO 2 (J. Chem. Phys.2010, 132, 214309) and pH 2-pH 2 potentials (J. Chem. Phys.2008, 129, 094304). These results are compared with new spectroscopic measurements for this species, for which 13 transitions are now assigned. A reduced-dimension treatment of the pH 2 rotation has been employed by applying the hindered-rotor averaging technique of Li, Roy, and Le Roy (J. Chem. Phys.2010, 133, 104305). Three-body effects and the quality of the potential are discussed. A new technique for displaying the three-dimensional pH 2 density in the body-fixed frame is used, and shows that in the ground state the two pH 2 molecules are localized much more closely together than is the case for the two He atoms in the analogous CO 2-(He) 2 species. A clear tunneling splitting is evident for the torsional motion of the two pH 2 molecules on a ring about the CO 2 molecular axis, in contrast to the case of CO 2-(He) 2 where a more regular progression of vibrational levels reflects the much lower torsional barrier. © 2011 American Chemical Society.
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AffiliationNational Research Council Canada (NRC-CNRC); NRC Steacie Institute for Molecular Sciences (SIMS-ISSM)
Peer reviewedYes
NPARC number21271480
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Record identifiere66e7d74-579f-4a1f-ade6-b3a018c628be
Record created2014-03-24
Record modified2016-05-09
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