A quantum dynamical investigation of the excitation transfer in two doubly hydrogen-bonded molecular dimers

Abstract

As a continuation of our earlier work [J. Phys. Chem. A 123, 5491 (2019)] we investigate the excitation energy transfer for the 2-aminopyridine dimer, (2AP)${}_2$, and the 2-pyridone.6-methyl-2-pyridone (2PY.6Me2PY) heterodimer by using basic exciton theory and the Fulton-Gouterman (FG) model Hamiltonian. The inclusion of the monomer vibrations and the bias (or ${\mathrm{\Delta }}_{asym}$) restrict the population transfer and lead to partial localisation of the excitation. For the homodimer, the time-period of the population transfer and also population exchange obtained from the FG formalism is well reproduced by simple exciton theory when using the quenched excitonic splitting. On the other hand, the comparison is not so good for the heterodimer where a bias is present.

GRAPHICAL ABSTRACT

Keywords:

• Excitonic coupling
• Fulton-Gouterman Hamiltonian
• quenching of excitonic splitting
• wavepacket propagation

Acknowledgments

This work has been supported financially by the Deutsche Forschungsgemeinschaft under Grant Number KO945/17-2. Aiswarya M. P. thanks the Deutscher Akademischer Austauschdienst (DAAD) for financial support.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work has been supported financially by the Deutsche Forschungsgemeinschaft under Grant Number KO945/17-2. Aiswarya M. P. thanks the Deutscher Akademischer Austauschdienst (DAAD) for financial support through a DAAD WISE Scholarship.