| Abstract | The 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. |
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