Coupled channel bound states calculations for alkali dimers using the Fourier grid method

Dulieu, Olivier; Julienne, Paul S.
July 1995
Journal of Chemical Physics;7/1/1995, Vol. 103 Issue 1, p60
Academic Journal
The Fourier grid Hamiltonian method is shown to be a powerful method to provide an accurate determination of the bound state spectra of coupled electronic states in alkali dimers. Using accurate ab initio potentials, the perturbations in the spectra of the coupled states A 1Σ+u and b 3Πu in Na2 are reproduced in excellent agreement with spectroscopic studies. A few predictions are also presented for the heavier species Cs2, for which a complete study, both experimental and theoretical, is still needed. © 1995 American Institute of Physics.


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