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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

other not specified not assessed

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
DOI
10.1021/ct0502662

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:

Cite as: H2 Papers — PMID 26626519. https://h2-papers.org/en/papers/26626519
Source: PubMed PMID 26626519