Infrared spectra reveal box-like structures for a pentamer and hexamer of mixed carbon dioxide-acetylene clusters

Physical Chemistry Chemical Physics : PCCP
M RezaeiA R W McKellar

Abstract

Except for a few cases like water and carbon dioxide, identification and structural characterization of clusters with more than four monomers is rare. Here, we provide experimental and theoretical evidence for existence of box-like structures for a pentamer and a hexamer of mixed carbon dioxide-acetylene clusters. Two mid-infrared cluster absorption bands are observed in the CO2ν3 band region using a tunable diode laser to probe a pulsed supersonic jet. Each requires the presence of both carbon dioxide and acetylene in the jet, and (from observed rotational spacings) involves clusters containing about 4 to 7 molecules. Structures are predicted for mixed CO2 + C2H2 clusters using a distributed multipole model, and the bands are assigned to a specific pentamer, (CO2)3-(C2H2)2, and hexamer, (CO2)4-(C2H2)2. The hexamer has a box-like structure whose D2d symmetry is supported by observed intensity alternation in the spectrum. The pentamer has a closely related structure which is obtained by removing one CO2 molecule from the hexamer. These are among the largest mixed molecular clusters to be assigned by high-resolution spectroscopy.

References

Sep 6, 2001·Proceedings of the National Academy of Sciences of the United States of America·F N Keutsch, R J Saykally
Dec 21, 2010·Physical Chemistry Chemical Physics : PCCP·J Norooz OliaeeA R W McKellar
Feb 24, 2011·The Journal of Chemical Physics·J Norooz OliaeeA R W McKellar
Aug 3, 2011·The Journal of Chemical Physics·J Norooz OliaeeN Moazzen-Ahmadi
May 19, 2012·Science·Richard J Saykally, David J Wales
Jun 21, 2012·The Journal of Chemical Physics·Mojtaba RezaeiA R W McKellar
Mar 17, 2015·The Journal of Chemical Physics·Luca EvangelistiA R W McKellar

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