Abstract
The interaction energy of the ozone molecule with atoms of noble gases (Ar and He) is analyzed. The coupled cluster methods CCSD(T) and CCSD(T)-F12 with orbital basis sets including electrons from diffuse orbitals (aug-cc-pVXZ for X = D, T, Q, 5, … CBS) have been used. The geometrical configurations corresponding to the structures with global minima are established. The full three-dimensional grids of the interaction potentials with more than 4800(5300) points have been fitted for the O3–Ar(He) complexes with root-mean-square values of 0.421(0.567) cm–1. The interaction energy was additionally calculated for the O3–He complex with one internal coordinate r1 of ozone stretched to Δr1 = 0.2 and 0.4a0.
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