Born-Oppenheimer potentials for $\Pi$, $\Delta$, and $\Phi$ states of the hydrogen molecule

Abstract

We report on accurate variational calculations of the Born-Oppenheimer potential for excited states of the hydrogen molecule with $\Pi$, $\Delta$, and $\Phi$ 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 recursive evaluation of two-center 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.

14 pages, 4 figures, 3 tables, submitted to Molecular Physics

References in corpus (4)

• Benchmarking theory with an improved measurement of the ionization and dissociation energies of H${}_2$
• Complete ${\alpha }^{6}m$ corrections to the ground state of H${}_2$
• Two-center two-electron integrals with exponential functions
• Accurate Born-Oppenheimer potentials for excited ${\Sigma }^{+}$ states of the hydrogen molecule

Cited by in corpus (2)

• The Stark effect in molecular Rydberg states: Calculation of Rydberg-Stark manifolds of H${}_2$ and D${}_2$ including fine and hyperfine structures
• Excited $\Sigma$ states of the hydrogen-antihydrogen molecule