Interaction Potential Energy Surfaces of Imidazole+CO2 systems

Abstract

Potential Energy Surfaces describing the interaction between imidazol and CO2 are explored within the frame of the CAPZEO FP7 project. For this purpose, the minimum energy geometries corresponding to the imidazole+CO2 system have been searched and optimized using MP2/aug-cc-pVTZ calculations. We present preliminary results for several planar and non-planar equilibrium structures. The complex formation process can follow energetically favored multi-channel.Peer Reviewe