Hemijska industrija 2012 Volume 66, Issue 2, Pages: 165-170
https://doi.org/10.2298/HEMIND110924079E
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Investigation of the spin-forbidden process in thymine
Etinski Mihajlo R. (Faculty of Physical Chemistry, Belgrade)
The intersystem crossing rate from the lowest singlet to the lowest triplet
state of thymine was studied by means of the ab initio methods. The rate was
calculated employing the time-dependent approach based on the correlation
function. The normal modes of the singlet and triplet electronic states are
related by the Duschinsky transformation, i. e. by rotation and translation.
The correlation function was calculated using the Condon approximation for
the spin-orbit matrix element and harmonic approximation for the nuclear
motion. The intersystem crossing rate strongly depends on the singlet-triplet
adiabatic energy gap and on the normal mode mixing.
Keywords: excited states, intersystem crossing, correlation function, thymine