Small para-hydrogen clusters doped with carbon monoxide : quantum Monte Carlo simulations and observed infrared spectra

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DOIResolve DOI: http://doi.org/10.1063/1.1854633
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TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume122
Issue9
Pages094314094321; # of pages: 8
Subjectcarbon compounds; hydrogen neutral molecules; infrared spectra; molecular clusters; molecule-photon collisions; Monte Carlo methods; rotational states; solvation
AbstractThe structures and rotational dynamics of clusters of a single carbon monoxide molecule solvated in para-hydrogen, (paraH2)N�CO, have been simulated for sizes up to N = 17 using the reptation Monte Carlo technique. The calculations indicate the presence of two series of R(0) rotational transitions with J = 1<--0 for cold clusters, similar to those predicted and observed in the case of HeN�CO. Infrared spectra of these clusters have been observed in the region of the C�O stretch ([approximate]2143 cm�1) in a pulsed supersonic jet expansion using a tunable diode laser probe. With the help of the calculations, the observed R(0) rotational transitions have been assigned up to N = 9 for the b-type series and N = 14 for the a-type series. Theory and experiment agree rather well, except that theory tends to overestimate the b-type energies. The (paraH2)12�CO cluster is calculated to be particularly stable and (relatively) rigid, corresponding to completion of the first solvation shell, and it is observed to have the strongest a-type transition.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12338610
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Record identifier38a5734a-06fe-442a-8c90-5ae442bf83d1
Record created2009-09-10
Record modified2016-05-09
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