Information Dynamics Explains Chemical Reactions: A Unified Framework from NaI Photodissociation to H2 Formation
- 1Independent Researcher
- 2Beijing University of Chinese Medicine
- 3South China Agricultural University
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;
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BibTeX
@misc{huang2026information,
title = {{Information Dynamics Explains Chemical Reactions: A Unified Framework from NaI Photodissociation to H2 Formation}},
author = {Kai Huang and Hongkui Liu and Ziwei Huang},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010591/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010591/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Information Dynamics Explains Chemical Reactions: A Unified Framework from NaI Photodissociation to H2 Formation
AU - Kai Huang
AU - Hongkui Liu
AU - Ziwei Huang
PY - 2026
DA - 2026/10/16
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010591/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010591/v1
AB - 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;
ER -