Potential splitting approach for molecular systems

TL;DR

This paper introduces a potential splitting method for modeling few-body scattering in molecular systems with Coulomb interactions, combining potential decomposition, Schrödinger equation solutions, and exterior complex scaling.

Contribution

It presents a novel potential splitting approach for Coulomb scattering in molecular systems, integrating asymptotic wave solutions and complex scaling techniques.

Findings

Successfully applied to H+ - H+2 scattering

Accurate description of Coulomb interactions in three-body systems

Demonstrated effectiveness of the method in molecular scattering calculations

Abstract

In order to describe few-body scattering in the case of the Coulomb interaction, an approach based on splitting the reaction potential into a finite range part and a long range tail part is presented. The solution to the Schr\"odinger equation for the long range tail is used as an incoming wave in an inhomogeneous Schr\"odinger equation with the finite range potential. The resulting equation with asymptotic outgoing waves is then solved with the exterior complex scaling. The potential splitting approach is illustrated with calculations of scattering processes in the H${}^+$ -- H${}^+_2$ system considered as the three-body system with one-state electronic potential surface.