Classical photo-dissociation dynamics with Bohr quantization

TL;DR

This paper introduces a new classical expression for photo-dissociation cross sections that incorporates Bohr quantization, enabling more accurate classical simulations of polyatomic photo-dissociations in quantum regimes with few product states.

Contribution

A novel, equivalent classical expression for photo-dissociation cross sections that properly includes Bohr quantization effects.

Findings

New expression improves classical simulation accuracy

Enables realistic modeling of polyatomic photo-dissociations

Bridges classical and quantum descriptions in chemical dynamics

Abstract

The standard classical expression of the state-resolved photo-dissociation cross section is not consistent with an efficient Bohr quantization of product internal motions. A new and strictly equivalent expression not suffering from this drawback is proposed. This expression opens the way to more realistic classical simulations of direct polyatomic photo-dissociations in the quantum regime where only a few states are available to the products.