We present a four-dimensional potential energy surface (PES) for the collision of C3 with He. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and mid-bond functions. The global minimum of the potential energy is found to be −26.9 cm−1 and corresponds to an almost T-shaped structure of the van der Waals complex along with a slightly bent configuration of C3. This PES is used to determine the rovibrational energy levels of the He-C3 complex using the rigid monomer approximation (RMA) and the recently developed atom-rigid bender approach at the Close Coupling level (RB-CC). The calculated dissociation energies are −9.56 cm−1 and −9.73 cm−1, respectively at the RMA and RB-CC levels. This is the first theoretical prediction of the bound levels of the He-C3 complex with the bending motion.
Rovibrational energy transfer in the He-C3 collision: Potential energy surface and bound states
Otoniel Denis-Alpizar, Thierry Stoecklin, Philippe Halvick; Rovibrational energy transfer in the He-C3 collision: Potential energy surface and bound states. J. Chem. Phys. 28 February 2014; 140 (8): 084316. https://doi.org/10.1063/1.4866839
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