Benchmark Calculations of Electron Impact Electronic Excitation of the Hydrogen Molecule

TL;DR

This paper provides benchmark electron collision cross-sections for hydrogen molecules using two advanced theoretical methods, offering reliable data for various excited states and comparing well with existing experimental results.

Contribution

It introduces comprehensive benchmark calculations of electron impact excitation of H₂ using R-matrix and MCCC methods, including multiple excited states and nuclear approximations.

Findings

Good agreement with experimental data for all transitions

Both theoretical approaches yield consistent results

Data covers multiple excited electronic states of H₂

Abstract

We present benchmark integrated and differential cross-sections for electron collisions with H$_2$ using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling (MCCC). This is similar to comparative studies conducted on electron-atom collisions for H, He and Mg. Electron impact excitation to the $b \ ^3\Sigma_u^+$, $a \ ^3\Sigma_g^+$, $B \ ^1\Sigma_u^+$, $c \ ^3\Pi_u$, $EF \ ^1\Sigma_g^+$, $C \ ^1\Pi_u$, $e \ ^3\Sigma_u^+$, $h \ ^3\Sigma_g^+$, $B' \ ^1\Sigma_u^+$ and $d \ ^3\Pi_u$ excited electronic states are considered. Calculations are presented in both the fixed nuclei and adiabatic nuclei approximations, where the latter is shown only for the $b \ ^3\Sigma_u^+$ state. Good agreement is found for all transitions presented. Where available, we compare with existing experimental and recommended data.