Issue 40, 2024

A quasi-classical study in a quantum spirit of mode specificity of the H + HOD abstraction reaction

Abstract

Quantum benchmark calculations of the H + HOD abstraction reaction [B. Zhao et al., Phys. Chem. Chem. Phys., 2018, 20, 17029–17037] provide an opportunity to test approximate methods, such as quasi-classical trajectories (QCTs) with Gaussian binning. However, the large mode-specific enhancements of this reaction lead to special challenges and unphysical QCT cross-section artifacts. We propose and apply a general backward–forward–backward (BFB) trajectory procedure to avoid cross-section artifacts arising from vibrational motion delocalization of the initially prepared reactants. We also develop and apply a general hybrid weighting scheme, in which vibrationally adiabatic products receive unit weights, while vibrationally non-adiabatic products are Gaussian weighted. Motivated by examination of the product vibrational actions, the hybrid weighting is necessary to avoid large cross-section errors. These QCTs with Gaussian weighting extensions are general and are recommended for future polyatomic reaction simulations.

Graphical abstract: A quasi-classical study in a quantum spirit of mode specificity of the H + HOD abstraction reaction

Article information

Article type
Paper
Submitted
30 Jul 2024
Accepted
19 Sep 2024
First published
24 Sep 2024

Phys. Chem. Chem. Phys., 2024,26, 26084-26090

A quasi-classical study in a quantum spirit of mode specificity of the H + HOD abstraction reaction

M. Braunstein and L. Bonnet, Phys. Chem. Chem. Phys., 2024, 26, 26084 DOI: 10.1039/D4CP03029J

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