Theoretical study of the excited states of NeH and of their non-adiabiatic couplings: a preliminary for the modeling of the dissociative recombination of NeH+

TL;DR

This paper presents a theoretical analysis of the excited states and non-adiabatic couplings of NeH to aid in modeling its dissociative recombination with electrons, using advanced electronic structure calculations.

Contribution

It provides calculated potential energy curves and non-adiabatic coupling matrix elements for NeH's excited states, which are essential for understanding its reactive collision processes.

Findings

Potential energy curves for NeH states are computed.

Non-adiabatic coupling matrix elements are obtained.

Results support future reactive collision modeling.

Abstract

Potential energy curves and matrix elements of radial non-adiabatic couplings of 2{\Sigma}+ and 2{\Pi} states of the NeH molecule are calculated using the electronic structure package MOLPRO, in view of the study of the reactive collisions between low-energy electrons and NeH+.