Interaction of rigid C3N- with He: Potential energy surface, bound states, and rotational spectrum

摘要

A two-dimensional rigid rotor model of the potential energy surface is developed for the collision of C3N- with He. Ab initio calculations are performed at the coupled cluster level with single and double excitations and using a perturbative treatment of triple excitations. An augmented correlation consistent polarized valence quadruple zeta basis set complemented with a set of mid-bond functions is chosen for these calculations. The global T-shaped minimum (D-e = 62.114 cm(-1)) is found at the intermolecular distance R = 6.42 a(0). A secondary minimum (De = 41.384 cm(-1)) is obtained for the linear configuration C3N- He and for R = 9.83 a(0). Calculations of the rovibrational bound states are carried out by using a discrete variable representation method based on Sturmian functions. The first theoretical prediction of the absorption spectra for the He-C3N- complex in the microwave region is also provided. Published by AIP Publishing.