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Born–Oppenheimer potentials for Π, Δ, and Φ states of the hydrogen molecule.
- 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]
- Subjects :
- *HYDROGEN
*INTEGRAL functions
*EXCITED states
*EXPONENTIAL functions
*MOLECULES
Subjects
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