Non-adiabatic mass correction for excited states of molecular hydrogen: Improvement for the outer-well HH¯ 1Σg + term values

Dávid Ferenc; Edit Mátyus

doi:10.1063/1.5109964

Non-adiabatic mass correction for excited states of molecular hydrogen: Improvement for the outer-well HH¯ ¹Σ_g ⁺ term values

J Chem Phys. 2019 Sep 7;151(9):094101. doi: 10.1063/1.5109964.

Authors

Dávid Ferenc¹, Edit Mátyus¹

Affiliation

¹ Institute of Chemistry, ELTE, Eötvös Loránd University, Pázmány Péter Sétány 1/A, Budapest H-1117, Hungary.

PMID: 31492075
DOI: 10.1063/1.5109964

Abstract

The mass-correction function is evaluated for selected excited states of the hydrogen molecule within a single-state nonadiabatic treatment. Its qualitative features are studied at the avoided crossing of the EF with the GK state and also for the outer well of the HH¯ state. For the HH¯ state, a negative mass correction is obtained for the vibrational motion near the outer minimum, which accounts for most of the deviation between experiment and earlier theoretical work.