# Accurate adiabatic correction in the hydrogen molecule.
> 水素分子における断熱補正の高精度計算手法の開発


## Abstract

A new theoretical framework was developed for computing adiabatic corrections in the hydrogen molecule, employing electronic wave functions expanded in James-Coolidge basis sets. Systematic enlargement of the basis set enabled rigorous accuracy estimation. The adiabatic correction to the Born-Oppenheimer interaction energy was evaluated at 88 internuclear distances spanning 0 < R ≤ 12 bohrs, achieving a relative precision of 10⁻¹² at each point. These data were used to construct an adiabatic correction potential and to solve the nuclear Schrödinger equation. Adiabatic corrections to dissociation energies were determined for all rovibrational levels of H2, HD, HT, D2, DT, and T2. For the H2 ground state, the estimated precision reached 3 × 10⁻⁷ cm⁻¹, nearly three orders of magnitude better than prior best results, effectively eliminating the adiabatic contribution from the theoretical error budget for rovibrational level predictions.

## Bibliographic

- **Authors**: Pachucki K, Komasa J
- **Journal**: J Chem Phys
- **Year**: 2014 (2014-12-14)
- **PMID**: [25494728](https://pubmed.ncbi.nlm.nih.gov/25494728/)
- **DOI**: [10.1063/1.4902981](https://doi.org/10.1063/1.4902981)
- **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)

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> **Cite as**: H2 Papers — PMID 25494728. https://h2-papers.org/en/papers/25494728
> **Source**: PubMed PMID [25494728](https://pubmed.ncbi.nlm.nih.gov/25494728/)