Molecular Energy Relations From Chemical Kinetics

TL;DR

This paper introduces a Hamiltonian framework linking chemical kinetics to molecular energies, providing insights into energy relations during reactions, including non-equilibrium processes, and predicts effects like increased dissociation rates due to thermal agitation.

Contribution

It presents a novel Hamiltonian formulation of kinetic rate equations that connects concentrations with molecular energies, including non-equilibrium reactions.

Findings

Energy relations include non-equilibrium reactions

Thermal agitation increases dissociation rates

Hamiltonian formulation links kinetics and molecular energies

Abstract

Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We describe a Hamiltonian formulation for kinetic rate equations where the concentrations are the generalized coordinates and the conjugate momenta are simply related to individual average molecular energies. Simple examples are presented and the resulting energy relations naturally include non-equilibrium reactions. An analysis predicts the reasonable outcome that thermal agitation of a composite molecule increases its rate of dissociation.