Efficient approach to two-centre exponential integrals with applications to excited states of molecular hydrogen

TL;DR

This paper introduces a new efficient method for calculating two-centre two-electron exponential integrals, significantly improving the precision of excited state energy calculations for molecular hydrogen.

Contribution

It presents a general approach for evaluating two-centre two-electron exponential integrals with arbitrary parameters, enhancing accuracy for molecular hydrogen excited states.

Findings

Achieved precision exceeding previous values by about 3 orders of magnitude.

Provided accurate Born-Oppenheimer potential calculations for various excited states.

Demonstrated the method's effectiveness for molecular hydrogen energy computations.

Abstract

A general approach to evaluation of two-centre two-electron exponential integrals with arbitrary parameters is presented. The results for the Born-Oppenheimer potential for various excited states of molecular hydrogen with Ko{\l} os-Wolniewicz functions are obtained with precision exceeding previous values by about 3 orders of magnitude.