Chemical reaction thresholds according to classical-limit quantum dynamics

Classical-limit quantum dynamics is used to explain the origin of the quantum thresholds of chemical reactions from their classical dynamics when these are vibrationally nonadiabatic across the interaction region. This study is performed within the framework of an elementary model of chemical reaction that mimics the passage from the free rotation of the reagents to the bending vibration at the transition state to the free rotation of the products.

Automated summary

Classical-limit quantum dynamics is used to explain the quantum thresholds of chemical reactions by studying vibrationally nonadiabatic behavior across the interaction region in a basic model of chemical reactions.