Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states
Abstract
Motivated by the energetic and environmental relevance of methane clathrates, highly accurate ab initio potential energy surfaces (PESs) have been developed for the three possible dimers of the methane and water molecules: (H2O)2, CH4·H2O, and (CH4)2.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2019
- Source ID
- 10.1039/c9cp00993k
Entities
People
- Attila G. Császár
- Edit Mátyus
- János Sarka
- Krzysztof Szalewicz
- Michael P Metz
- Roland Tóbiás
Organizations
- Eötvös Loránd University
- National Science Foundation
- Royal Institute of Chemistry
- Swiss National Science Foundation
- Texas Tech University
- United States Army
- United States Army Research Laboratory
- University of Delaware
- Yusuf Hamied Department of Chemistry