Vibronic mass computation for the EF–GK–H¹Σ_g⁺ manifold of molecular hydrogen

Abstract

A variational procedure is described for the computation of the non-adiabatic mass-correction matrix applicable for multi-dimensional electronic manifolds. The 30-year-old computations of Wolniewicz, Dressler, and their co-workers are appended with the computed vibronic mass-correction functions corresponding to the EF–GK–H$\overline{H}$–S5–S6 ${}^1{\mathrm{\Sigma }}_{\mathrm{g}}^{+}$ manifold of the hydrogen molecule. Initial results are reported for the vibronic energies. Necessary further improvements and further developments are discussed.

GRAPHICAL ABSTRACT

Acknowledgments

EM thanks Stefan Teufel for discussions about adiabatic perturbation theory.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

Financial support of the H2020 European Research Council through a Starting Grant [number 851421] is gratefully acknowledged. DF thanks a doctoral scholarship from the ÚNKP-21-3 New National Excellence Program of the Ministry for Innovation and Technology from the source of the National Research, Development and Innovation Fund [grant number ÚNKP-21-3-II-ELTE-41].