A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence

摘要

A new high quality three-dimensional potential energy surface for the Ne-CO van derWaals complex is developed using the CCSD(T) method and avqz/avqz+33221 basis set. The ab initio calculation is performed in a total of 1365 configurations with supermolecule method. There is a single global minimum located in a nearly T-shaped geometry. The global minimum energy is -49.4090 cm~(-1) at R_e = 6.40a0 and θ_e = 82.5° for V_(00). Using the three-dimensional potential energy surface, we have calculated bound rovibrational energy levels up to J = 10 including the Coriolis coupling terms. Compared with the experimental transition frequencies, the theoretical results are in good agreement with the experimental results.