Model Calculation of Electron-Phonon Couplings in a Dimer with a Non-Degenerate Orbital

TL;DR

This paper calculates electron-phonon couplings in a dimer with a non-degenerate orbital, comparing adiabatic and non-adiabatic limits, revealing significant differences in coupling parameters and Hamiltonian expressions.

Contribution

It provides a detailed evaluation of electron-phonon couplings in a specific dimer model, highlighting differences between adiabatic and non-adiabatic regimes.

Findings

Coupling parameters differ greatly between adiabatic and non-adiabatic limits.

Expressions of Hamiltonian terms vary significantly in the two regimes.

The study offers insights into electron-phonon interactions in molecular systems.

Abstract

We evaluate all the electron-phonon couplings derived from the one-body electronic interactions, in both the adiabatic and extreme non-adiabatic limit, for a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape. We find largely different values of the coupling parameters in the two cases, as well as different expressions of the corresponding terms in the Hamiltonian.