Issue 3, 2024

Mutual neutralization in collisions of Li+ with CN

Abstract

The mutual neutralization reaction in collisions of Li+ with CN is a promising candidate for rigorous multi-dimensional ab initio studies of atom-molecule charge transfer processes. The reaction is driven by the non-adiabatic interaction between the lowest two 1A′ electronic states at large Li–CN distances, resulting in a large cross section for mutual neutralization. As a first step, the relevant adiabatic potential energy surfaces and non-adiabatic interaction are computed ab initio, and the process is studied quantum mechanically using the vibrational sudden approximation, where the vibrational and rotational motions of the CN molecule are assumed to be frozen during the collision.

Graphical abstract: Mutual neutralization in collisions of Li+ with CN−

Article information

Article type
Paper
Submitted
06 11 2023
Accepted
04 12 2023
First published
13 12 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 1977-1983

Mutual neutralization in collisions of Li+ with CN

Å. Larson and A. E. Orel, Phys. Chem. Chem. Phys., 2024, 26, 1977 DOI: 10.1039/D3CP05373C

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