An accurate model potential for alkali neon systems.
We present a detailed investigation of the ground and lowest excited states of M-Ne dimers, for M=Li, Na, and K. We show that the potential energy curves of these Van der Waals dimers can be obtained accurately by considering the alkali neon systems as one-electron systems. Following previous authors, the model describes the evolution of the alkali valence electron in the combined potentials of the alkali and neon cores by means of core polarization pseudopotentials. The key parameter for an accurate model is the M(+)-Ne potential energy curve, which was obtained by means of ab initio CCSD(T) calculation using a large basis set. For each MNe dimer, a systematic comparison with ab initio computation of the potential energy curve for the X, A, and B states shows the remarkable accuracy of the model. The vibrational analysis and the comparison with existing experimental data strengthens this conclusion and allows for a precise assignment of the vibrational levels.
Zanuttini
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D
CIMAP, Unité Mixte CEA-CNRS-ENSICAEN-UCBN 6252 BP 5133, F-14070 Caen, Cedex 05, France.
Jacquet
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E
Giglio
E
E
Douady
J
J
Gervais
B
B