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Non-covalent interactions of atmospherically and geologically important species


EMSL Project ID
51024

Abstract

Abstract

We will rely on the highly scalable (T) module of NWChem's CCSD(T) electronic structure method to derive accurate interaction potentials between C60 molecules. These will be used to obtain an ab-initio based phase diagram for C60. In addition, we will obtain benchmark CCSD(T)/Complete Basis Set interaction energies between guest molecules (CH4, H2, CO2, H2S) inside models of naturally occurring host clathrate hydrate lattices.

Project Details

Start Date
2019-07-25
End Date
2019-09-30
Status
Closed

Team

Principal Investigator

Sotiris Xantheas
Institution
Pacific Northwest National Laboratory

Co-Investigator(s)

Karol Kowalski
Institution
Pacific Northwest National Laboratory

Team Members

Edoardo Apra
Institution
Environmental Molecular Sciences Laboratory

Related Publications

Edoardo Aprà, Joseph P. Heindel, Kristina M. Herman, Sotiris S. Xantheas. 2021. "Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages." The Journal of Physical Chemistry Letters 12 (31):7574-7582. 10.1021/acs.jpclett.1c01884