Elsevier

Procedia Computer Science

Volume 4, 2011, Pages 1135-1144
Procedia Computer Science

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

https://doi.org/10.1016/j.procs.2011.04.121Get rights and content
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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 Å) 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 Å 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).

Keywords

ab initio potential energy surface
Xe-NO
electronic ground ans excited states

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