Abstract
An accurate three-dimensional interaction potential energy surface of the He–MgH(2Σ+) van der Waals complex is developed using the partially spin-restricted open-shell single and double excitation coupled cluster method with perturbative triples [RCCSD(T)] level of theory for a large number of geometries. The calculated single point energies at each of five rMgH values are first fitted by an analytic two-dimensional potential model. The five model potentials are then used to construct the three-dimensional potential energy surface by interpolating along (r−re) by a four-order polynomial. Based on the three-dimensional potential energy surface, the vibrational average potential is obtained. Bound state energy levels of He–MgH complex and cross sections for rotational relaxation are calculated within the spin-free approximation.
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