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<sup>+</sup>

Riyad Hassaine; D. Talbi; R P Brady; J. Zs. Mezei; J. Tennyson; I F Schneider

doi:10.1063/5.0261152

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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<sup>+</sup>

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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⁺

Riyad Hassaine, D. Talbi, R P Brady, J. Zs. Mezei, J. Tennyson and I F Schneider

The Journal of Chemical Physics, Vol.162(13)

2025

DOI: https://doi.org/10.1063/5.0261152

Abstract

Potential energy curves and matrix elements of radial non-adiabatic couplings of the ²Σ⁺ and ²Π 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⁺.

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Title: 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⁺
Creators - without role: Riyad Hassaine - Centre National de la Recherche Scientifique
D. Talbi - Université de Montpellier, Laboratoire Univers et Particules de Montpellier - LUPM
R P Brady - University College London
J. Zs. Mezei - HUN-REN Institute for Nuclear Research
J. Tennyson - University College London
I F Schneider - Université Paris-Saclay
Publication Details: The Journal of Chemical Physics, Vol.162(13)
Identifiers: 9937857609311
Academic Unit: Laboratoire Univers et Particules de Montpellier - LUPM
Language: English
Resource Type: Journal article
Local Fields: hal-05016978

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+

Abstract

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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⁺