Formation of stationary electronic states in finite homogeneous molecular chains

TL;DR

This paper investigates how localized electronic states, including solitons and multisolitons with fractional charge, form in finite homogeneous molecular chains through simulations of quantum-classical dynamics.

Contribution

It provides an asymptotic expression for the formation time of localized states and demonstrates the dependence on initial phase, with applications to polynucleotide chains.

Findings

Localized states form after a calculable time depending on initial phase.

Multisoliton states can exhibit fractional electron charge.

Results are applicable to synthetic polynucleotide chains.

Abstract

Evolution of an arbitrary initial distribution of a quantummechanical particle in a uniform molecular chain is simulated by a system of coupled quantumclassical dynamical equations with dissipation. Stability of a uniform distribution of the particle over the chain is studied. An asymptotical expression is obtained for the time in which a localized state is formed. The validity of the expression is checked by direct computational experiments. It is shown that the time of soliton and multisoliton type states formation depends strongly on the initial phase of the particle's wave function. It is shown that in multisoliton states objects with a fractional electron charge which can be observed experimentally are realized. The results obtained are applied to synthetic uniform polynucleotide molecular chains.