Estimation of Electronic
Coupling for Photoinduced
Charge Separation and Charge Recombination Using the Fragment Charge
Difference Method
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Abstract
Photoinduced electron transfer reactions play an important
role
in chemistry, biochemistry, and material sciences. Electronic coupling
of donor and acceptor is a key parameter that controls the rate of
charge separation and charge recombination processes. The fragment
charge difference (FCD) method is extended to calculate the electronic
couplings and diabatic energies for the photoinduced reactions. It
is shown that FCD provides consistent values of the ET parameters
for any 3-state model system. We compare the matrix elements obtained
within the 2- and 3-state treatment for different situations and suggest
how to check adiabatic states included in the diabatization procedure.
Two examples demonstrate the use of the FCD method in combination
with MS-CASPT2 calculations to derive the ET parameters