International Conference on Computational Science , ICCS 2011 An ab initio study of Xe – NO ( X 2 ) and Xe – NO ( A 2 + ) potential energy surfaces

The potential energy surfaces (PESs) of Xe–NO(X ) and Xe–NO(A ) 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 Å) with energies between –67 and –135 cm. The surface A , unlike that of A , presents a T-shape well at –85 cm. To evaluate the influence of corrections for quadruple excitations on the topology of the Xe–NO(A ) PES, calculations were performed with and without considering corrections for quadruple excitations. Both surfaces present two linear wells between 4.9 and 6.8 Å but when considering corrections for quadruple excitations the wells are more than twice as deep (–64 and –40 cm) as when not considering these corrections (–25 and –20 cm).