Beyond Born–Oppenheimer Constructed Diabatic Potential Energy Surfaces for HeH2+

First-principles based beyond Born–Oppenheimer theory has been employed to construct multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly incorporating the Nonadiabatic Coupling Terms (NACTs). Adiabatic PESs and NACTs for the lowest four electronic states (12A′, 22A′, 32A′ and 42A′) are evaluated as functions of hyperangles for a grid of fixed values of the hyperradius in hyperspherical coordinates. Conical intersection between different states are validated by integrating the NACTs along appropriately chosen contours. Subsequently, adiabatic-to-diabatic (ADT) transformation angles are determined by solving the ADT equations to construct the diabatic potential matrix for the HeH2+ system which are smooth, single-valued, continuous, and symmetric and are suitable for performing accurate scattering calculations for the titled system.