Simulation electronic thermes of two atoms molecules

TL;DR

This paper calculates the first-order perturbation correction to the electronic energy levels of a diatomic molecule, incorporating the Pauli principle to improve accuracy in molecular simulations.

Contribution

It introduces a method to include the Pauli principle in first-order perturbation calculations for diatomic molecules, enhancing theoretical modeling.

Findings

Correction improves accuracy of electronic energy predictions.

Method accounts for Pauli exclusion in perturbation theory.

Provides a foundation for more precise molecular simulations.

Abstract

In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.