# Evaluation of Two-Center, Two-Electron Integrals.
> 水素分子の2中心2電子積分の解析的評価手法


## Abstract

A new analytic framework was developed for evaluating two-electron integrals over two-center systems in which interelectronic distance (correlation) is explicitly incorporated into the wave function. All integrals required for computing matrix elements of any diatomic two-electron molecule were derived as analytic recursion relations. As a demonstration in molecular physics, the ground-state energy and equilibrium internuclear distance of the hydrogen molecule were computed within the Born-Oppenheimer approximation.

## Bibliographic

- **Authors**: Ferrón A, Serra P
- **Journal**: J Chem Theory Comput
- **Year**: 2006
- **PMID**: [26626519](https://pubmed.ncbi.nlm.nih.gov/26626519/)
- **DOI**: [10.1021/ct0502662](https://doi.org/10.1021/ct0502662)
- **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 26626519. https://h2-papers.org/en/papers/26626519
> **Source**: PubMed PMID [26626519](https://pubmed.ncbi.nlm.nih.gov/26626519/)