Theoretical characterization of the low-lying excited states of the CuCl molecule

Sousa, C.; de Jong, W.A.; Broer, R.; Nieuwpoort, W.C.
May 1997
Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7162
Academic Journal
Discusses the theoretical characterization of the low-lying excited states of the copper halide molecule. Use of the complete active space self-consistent field (CASSCF) method; Analysis of the lower levels of the spectra of copper ion; Importance of the spin-orbit interactions.


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