An ab initio study of Xe–NO(X2II) and Xe–NO(A2Σ+) potential energy surfaces

Abstract

Abstract The potential energy surfaces (PESs) of Xe–NO(X2II) and Xe–NO(A2Σ+) complexes have been obtained using highly accurate ab initio calculations. Analytical representations of these PESs were obtained using a Legendre polynomial interpolation. In the ground state, the surfaces A′ and A″ show two linear wells at short distances (4.0–4.5 A) with energies between –67 and –135 cm–1. The surface A′, unlike that of A″, presents a T-shape well at –85 cm–1. To evaluate the influence of corrections for quadruple excitations on the topology of the Xe–NO(A2Σ+) PES, calculations were performed with and without considering corrections for quadruple excitations. Both surfaces present two linear wells between 4.9 and 6.8 A but when considering corrections for quadruple excitations the wells are more than twice as deep (–64 and –40 cm–1) as when not considering these corrections (–25 and –20 cm–1).