Potential energy surfaces and bound state calculations for Ne–CO complex: rovibrational spectra and isotope effects

The intermolecular potential energy surfaces (PESs) of Ne–CO complex have been constructed by using the CCSD(T)-F12a method with the aug-cc-pVQZ basis set. These PESs were subsequently applied to investigate the microwave and infrared spectra via bound state calculations. Firstly, compared to the available microwave data, the pure rotational transitions with K = 0 and J ≤ 4 for this complex can be well reproduced. Furthermore, a set of accurate spectroscopic parameters were deduced for the fundamental (vCO = 1) and overtone (vCO = 2) bands. The vibrational shift for the normal isotopologue (Ne–12C16O) was determined to be –0.0683 cm−1, which is in excellent agreement with the experimental observation of –0.0711 cm−1. Isotope effects were also investigated, and the determined rotational constants and vibrational shifts display a fairly good linear relationship, which is classified into two types according to the 12C and 13C in the CO monomer.