Zhongquan Wang

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

A new high quality three-dimensional potential energy surface for the Ne-CO van der Waals 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)=6.40a(0) 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.

A new potential energy surface and microwave and infrared spectra of the He-OCS complex

A new high quality potential energy surface for the He-OCS van der Waals complex was calculated using the CCSD(T) method and avqz+33221 basis set. It is found that the global minimum energy is -51.33 cm(-1) at R(e) = 6.30a0 and θ(e) = 110.0°, the shallower minimum is located at R = 8.50a0 and θ = 0° with well depth -32.26 cm(-1). Using the fitted potential energy surface, we have calculated bound energy levels of the He-OCS, He-O(13)CS, He-OC(34)S, and (3)He-OCS complexes. The theoretical results are all in better agreement compared to previous theoretical work.