Vibronic mass computation for the $EF$-$GK$-$H\bar{H}$ $^1\Sigma_\text{g}^+$ manifold of molecular hydrogen

TL;DR

This paper introduces a variational method to compute non-adiabatic mass-correction tensors for complex molecular electronic states, enhancing the accuracy of vibronic energy calculations in molecular hydrogen.

Contribution

It presents a new variational procedure for calculating vibronic mass-correction functions applicable to multi-dimensional electronic manifolds in molecules.

Findings

Computed vibronic mass-correction functions for the hydrogen molecule's complex electronic manifold.

Reported initial vibronic energy results demonstrating the method's application.

Discussed future improvements and developments for the computational approach.

Abstract

A variational procedure is described for the computation of the non-adiabatic mass-correction tensor 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 $EF$-$GK$-$H\bar{H}$-$S5$-$S6$ $^1\Sigma_\text{g}^+$ manifold of the hydrogen molecule. Initial results are reported for the vibronic energies. Necessary further improvements and further developments are discussed.