DOE OSTI2026
The semi-classical molecular convergent close-coupling approach has been applied to proton collisions with molecular hydrogen in the ground electronic and vibrational state. Cross sections for electron loss and electron capture agree well with the experimental data in the intermediate energy range where coupling between electronic reaction channels is strong and previously available calculations produce inconsistent results. Results for elastic scattering and total excitation are compared with effective one-electron coupled-channel calculations, showing that accurate target structure makes an important difference to these cross sections at intermediate energies. The excitation cross sections are calculated using both the fixed-nuclei and adiabatic-nuclei approximations for transitions from the $X^1Σ^+_{\textrm{g}}$ state to the $B^1Σ^+_{\textrm{u}}$, $B'$$^1Σ^+_{\textrm{u}}$, $B''$$^1Σ^+_{\textrm{u}}$, $EF$$^1Σ^+_{\textrm{g}}$, $GK$$^1Σ^+_{\textrm{g}}$, $H$$^1Σ^+_{\textrm{g}}$, $C$$^1Π_{\textrm{u}}$, $D$$^1Π_{\textrm{u}}$, $D'$$^1Π_{\textrm{u}}$, $I$$^1Π_{\textrm{u}}$, and $J$$^1Δ_{\textrm{g}}$ states for proton energies from to keV. We find significant differences between the present ab initio calculations and the equivelocity scaled electron-scattering data that is currently used for collisional-radiative modelling. Furthermore, the adiabatic-nuclei calculations enable us to resolve the final vibrational level after excitation, producing a complete set of cross sections for excitation of ground-state molecular hydrogen for all electronic states up to $n = 3$, where $n$ is the united-atoms-limit principle quantum number.
74 ATOMIC AND MOLECULAR PHYSICS↗