Vibronic mass computation for the <i>EF</i>–<i>GK</i>–<i>H</i> <sup>1</sup>Σ<sub>g</sub><sup>+</sup> manifold of molecular hydrogen
Edit Mátyus, Dávid Ferenc
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–HH¯–S5–S6 1Σg+ manifold of the hydrogen molecule. Initial results are reported for the vibronic energies. Necessary further improvements and further developments are discussed.
Topics & Concepts
ComputationManifold (fluid mechanics)Adiabatic processAtomic physicsMatrix (chemical analysis)Hydrogen moleculeHydrogenPhysicsMoleculeChemistryQuantum mechanicsMathematicsAlgorithmMechanical engineeringChromatographyEngineeringAdvanced Chemical Physics StudiesMolecular Spectroscopy and StructureAtomic and Molecular Physics