Ab initio calculation of the 66 low lying electronic states of HeH${}^{+}$: adiabatic and diabatic representations

J. Loreau, J. Lievin, P. Palmeri +2

We present an ab initio study of the HeH${}^{+}$ molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy c…