Ab Initio studies of the interaction potential for the Xe–NO(X 2Π) van der Waals complex: Bound states and fully quantum and quasi-classical scattering

Adiabatic potential energy surfaces for the ground electronic state of the Xe⋅⋅⋅NO(X2Π) van der Waals complex have been calculated using the spin-restricted coupled cluster method with single, double, and non-iterative triple excitations (RCCSD(T)). The scalar relativistic effects present in the Xe atom were included by an effective core potential and we extended the basis with bond functions to improve the description of the dispersion interaction. It has been found that the global minimum on the A′ adiabatic surface occurs at a T-shaped geometry with γe = 94° and Re = 7.46 a0, and with well depth of De = 148.68 cm−1. There is also an additional local minimum for the collinear geometry Xe–NO with a well depth of 104.5 cm−1. The adiabat of A′′ symmetry exhibits a single minimum at a distance Re = 7.68 a0 and has a skewed geometry with γe = 64° and a well depth of 148.23 cm−1. Several Cnl van der Waals dispersion coefficients are also estimated, of which C6, 0 and C6, 2 are in a reasonable agreement with p...