Abstract
Adiabatic potential energy surfaces (APESS) of the FH(CN-) centre in KCl and CsCl are calculated for the excited and ground states. It is shown that in CsCl the APES of the excited state intersects that of the ground state on the path of de-excitation leading to the quenching of emission. In KCl, the opposite situation is obtained in agreement with experiment. The calculation for CsCl shows a rapid variation of the dipole moment of the CN- molecule near the crossing region. The electronic-to-vibrational energy transfer (EV transfer) between the F centre and CN- molecule is discussed in terms of the non-radiative transitions between the two intersecting APESS. The dipole-dipole coupling between the F centre and CN- molecule (Dexter-Farster theory) is also considered to analyse certain aspects of the EV transfer.
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