Information Dynamics Explains Chemical Reactions: A Unified Framework from NaI Photodissociation to H2 Formation
Year: 2026
Type: preprint
Abstract: Chemical reactions are fundamentally the motion of atomic nuclei on potential energy surfaces. However, there is a methodological gap between quantum chemistry calculations and dynamical simulations: constructing potential energy surfaces is complicated, non-adiabatic couplings are difficult to treat, and different reaction types lack a unified language. In this work we introduce the information dynamics framework, reformulating chemical reactions as a three-element system: virtual space (potential energy surface rules), real space (initial wave packet data), and coupling matrix (projection mechanism). The virtual space defines the absolutely allowed region for nuclear motion, the real space provides the observed distribution of initial positions and momenta, and the coupling matrix drives the system toward a steady-state product according to the virtual space topology (gradient flow for a single surface or Landau-Zener transitions for two crossing surfaces). We validate the framework with three classic reactions: (1) NaI photodissociation (nonadiabatic, two crossing surfaces)—simulated dissociation yield 65.3% ± 1.5%, matching Zewail’s femtochemistry experiment (65%); (2) Cl2 photodissociation (adiabatic, single repulsive surface)dissociation yield 100%, mean relative kinetic energy 3.84 eV, in agreement with literature values;
Source: ChemRxiv
Authors: Kai Huang, Hongkui Liu, Ziwei Huang
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7164698062