Knowledge Bank

We compute non-adiabatic corrections for all bound and long lived quasi-bound vibrational levels of $H2+$ and $HD+$ for selected rotational levels. This is done using the Bunker and Moss formalism with the correction factors computed from ab initio wavefunctions. The electronic wave functions are expanded in terms of nuclear centered gaussian basis functions. The agreement with accurate calculations is very good: for $H2+$, most transition frequencies are predicted to within about $0.0001cm-1$. For $HD+$, the results are not quite as good due to the uncertainties in the adiabatic correction. This paves the way for using these techniques to accurately predict the non-adiabatic effects for more complicated molecules.