Ab initio intermolecular potential energy surfaces of He–CS2, Ne–CS2 and Ar–CS2 complexes

摘要: The potential energy surfaces of the He–CS2, Ne–CS2 and Ar–CS2 van der Waals complexes were calculated for first time at CCSD(T) level theory using aug-cc-pVDZ basis set augmented with a midbond functions (3s3p2d1f1g). It was found that interaction potential, applied set, readily converges to complete limit. For broad range intermolecular separations configurations, energies obtained by supermolecular approach full counterpoise correction superposition error (BSSE). In addition, symmetry-adapted perturbation (SAPT) calculations performed same in order determine character most stable configuration each complex different make comparison results. surface fitted an analytic expression o...