# Electronic and Vibrational Close-Coupling Method for Resonant Electron-Molecule Scattering.
> 電子・振動結合法による共鳴電子-分子散乱の理論的解析


## Abstract

A convergent close-coupling framework incorporating ab-initio vibrational-electronic coupling was developed for electron-molecule scattering calculations. Applied to molecular hydrogen with coupling across vibrational levels in the lowest 11 electronic states, the method identified distinct resonances between 10 and 14 eV attributable to transient H₂⁻ formation. These resonances appear in multiple channels, including vibrational excitation of the ground X¹Σg⁺ state, dissociation through the b³Σu⁺ state, and excitation of the B¹Σu⁺ state. By handling resonant and non-resonant scattering within a unified calculation, the approach yields self-consistent cross-section sets in energy regimes where the adiabatic-nuclei approximation is no longer valid.

## Bibliographic

- **Authors**: Scarlett LH, Bray I, Fursa DV
- **Journal**: Phys Rev Lett
- **Year**: 2021 (2021-11-24)
- **PMID**: [34889635](https://pubmed.ncbi.nlm.nih.gov/34889635/)
- **DOI**: [10.1103/PhysRevLett.127.223401](https://doi.org/10.1103/PhysRevLett.127.223401)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

---

> **Cite as**: H2 Papers — PMID 34889635. https://h2-papers.org/en/papers/34889635
> **Source**: PubMed PMID [34889635](https://pubmed.ncbi.nlm.nih.gov/34889635/)