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An ab initio study of Xe–NO(X2II) and Xe–NO(A2Σ+) potential energy surfaces
2011
Procedia Computer Science
The potential energy surfaces (PESs) of Xe-NO(X 2 ) and Xe-NO(A 2 + ) 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
doi:10.1016/j.procs.2011.04.121
fatcat:m7fgkabj3bgqrgsypuv3wwnehm