The importance of CO2 injection in enhanced oil recovery, sequestration using metal organic frameworks, and crystal structure prediction make the systematic study of carbon dioxide essential. Importantly, a clear description of the many-body properties of CO2 is especially necessary when considering condensed phase applications. In order to address this issue, a hierarchy of wavefunction theory methods was used to clarify the energetic and electrostatic properties of carbon dioxide. We explore the many-body convergence of the electronic energy and the quadrupole moment for clusters of carbon dioxide containing as many as five molecules up to the CCSD(T)-F12 level of theory with an aug-cc-pVDZ basis set. Also, we remark on the fast decay of the three-body and higher terms at increasing intermolecular distances in isomers of the carbon dioxide trimer, tetramer and pentamer.

Many-body convergence of the energetic and electrostatic properties of CO2 systems

255th National Meeting (2018)

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