Nonradiative lifetimes for LiH in the A state using adiabatic and diabatic schemes

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Abstract
Accurate positions and nonradiative lifetimes of states belonging to the adiabatic A state of LiH are estimated. The results coming from a Golden Rule treatment in the adiabatic scheme present excellent agreement with those obtained through a diabatic close coupling calculation. That confirms the accuracy reached in both approaches and also in the treatment of the diabatic–adiabatic transformation. It involves, in particular, an effective phase control that is needed to properly estimate nonadiabatic couplings. Also, a powerful numerical procedure to obtain energy profiles in the diabatic close coupling frame is described and applied in this work.