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Issue 21, 2012
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Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm

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Abstract

Clusters of CO2 are a subject of detailed experimental as well as theoretical investigations due to their interesting applications. In the present article, CO2 clusters (n = 6 to 13) are studied at the MP2 level of theory. The clusters are grown using a cluster building algorithm developed by our group and the larger ones are optimized at the MP2/aug-cc-pVDZ level by employing a Molecular Tailoring Approach (MTA). Vibrational spectra of these clusters are also calculated at this level of theory within MTA. The computed vibrational frequencies for an asymmetric C–O stretch generally exhibit a blue shift with increasing cluster size. This observation is in agreement with the experimental results. MTA-single point energies for each cluster size at the MP2/aug-cc-pVTZ level are also calculated for estimating the interaction energies at the complete basis set limit.

Graphical abstract: Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm

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Publication details

The article was received on 28 Nov 2011, accepted on 21 Feb 2012 and first published on 08 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP23761J
Citation: Phys. Chem. Chem. Phys., 2012,14, 7718-7723
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    Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm

    S. D. Yeole, N. Sahu and S. R. Gadre, Phys. Chem. Chem. Phys., 2012, 14, 7718
    DOI: 10.1039/C2CP23761J

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