Speaker
Description
In this work, a direct quantum implementation of the Doktorov formulae for calculating the vibronic
spectrum of molecules under the harmonic approximation is presented. The classically hard
problem of estimating the Franck-Condon (FC) factors is solved by using the Duschinsky matrices
as the only input via the Doktorov quantum circuit. This approach offers the advantage of avoiding
basis changes and symmetry dependencies, while making use of the inherent computational
advantages of quantum computers. In other words, it is a general method that can be extended to
molecules of any size. Its application is demonstrated with the three-atom molecules SO2 and
ZnOH.
References
E. Doktorov et al. Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-
Condon principle. J. Mol. Spectrosc. 1977, 64, 302–326.