Quantum Confinement in Hydrogen Bond

TL;DR

This paper proposes that quantum confinement caused by hydrogen bonds explains shifts in vibrational spectra, using a theoretical model validated by experimental infrared spectroscopy data.

Contribution

It introduces a quantum confinement model for hydrogen bonds and applies it to vibrational spectra analysis using Morse potential and SQM formalism.

Findings

Confinement causes observable spectral shifts.

Model distinguishes hydrogen-bonded from non-bonded groups.

Results align with experimental infrared spectra.

Abstract

In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach the hydrogen bond imposes a space barrier to hydrogen and constrains its oscillatory motion. We studied the vibrational transitions through the Morse potential, for the NH and OH molecular groups inside macromolecules in situation of confinement (when hydrogen bonding is formed) and non-confinement (when there is no hydrogen bonding). The energies were obtained through the variational method with the trial wave functions obtained from Supersymmetric Quantum Mechanics (SQM) formalism. The results indicate that it is possible to distinguish the emission peaks related to the existence of the hydrogen bonds. These analytical results were satisfactorily compared with experimental results obtained from infrared spectroscopy.