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Born–Oppenheimer potentials for Π, Δ, and Φ states of the hydrogen molecule.

Authors :
Siłkowski, Michał
Pachucki, Krzysztof
Source :
Molecular Physics. Oct2022, Vol. 120 Issue 19/20, p1-9. 9p.
Publication Year :
2022

Abstract

We report on accurate variational calculations of the Born–Oppenheimer potential for excited states of the hydrogen molecule with Π , Δ , and Φ symmetries. The obtained potential energy curves reach the relative precision of 10 − 9 or better along internuclear distances of 0.01–20 au. Calculations rely on the recursive evaluation of two-centre two-electron molecular integrals with exponential functions in arbitrary precision arithmetics. Our results for most of the states are the first-ever reported, and for the previously calculated states constitute an improvement by several orders of magnitude. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00268976
Volume :
120
Issue :
19/20
Database :
Academic Search Index
Journal :
Molecular Physics
Publication Type :
Academic Journal
Accession number :
160933951
Full Text :
https://doi.org/10.1080/00268976.2022.2062471