Abstract

We present a four-dimensional potential energy surface (PES) for the collision of C-3 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 C-3. This PES is used to determine the rovibrational energy levels of the He-C-3 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-C-3 complex with the bending motion. (C) 2014 AIP Publishing LLC.