In by admin

Name Ms. Jasmine Cherry
Organization or Institution University of Tampa
Presentation Type Poster
Topic Computational Chemistry

Many-body Convergence of the Interaction Energies in CO2 Systems


Jasmine Cherry and Olaseni Sode

Author Institution(s)

The University of Tampa, Department of Chemistry, Biochemistry, and Physics


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 properties of carbon dioxide. We explore the many-body convergence of the electronic energy 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.