Xe–CO and Kr–CO complexes: potential energy surface and bound state calculations

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The intermolecular potential energy surfaces (PESs) for Xe–CO and Kr–CO complexes were constructed using the CCSD(T)-F12a method with the aug-cc-pVQZ/aug-cc-pVQZ-PP basis sets augmented with mid-bond functions. The PES is characterised by one minima and two saddle points for each complex. Based on the PESs and 3H-solution model (J. Quant. Spectrosc. Radiat. Transfer 309, 108711 (2023)), the infrared spectra were predicted for Xe–CO and Kr–CO complexes. The spectroscopic parameters of experimental observations for Xe–CO and Kr–CO with K = 0 and 1 are quite well reproduced, and the asymmetric top rotational constants were predicted for v CO = 0, 1, and 2 vibrational states for Xe–CO and v CO = 0 and 1 states for Kr–CO. The vibrational shifts of fundamental band were calculated to be −0.867 cm−1 for Xe–CO and −0.639 cm−1 for Kr–CO complex, which reproduce experimental results with an error of 0.002 cm−1 and 0.01 cm−1, respectively. In addition, the spectroscopic parameters and the vibrational shift for the first overtone band of Xe–CO were also predicted, and the results will be helpful to guide further investigations in the infrared spectral region experimentally.