Pauli-Rydberg-London potential: an accurate pair potential function for diatomic systems

Area of Science:

• * Computational chemistry and molecular modeling.
• * Theoretical physics and quantum mechanics.

Background:

• * Accurate potential functions are crucial for simulating molecular behavior.
• * Existing models may lack accuracy across all interatomic distances or simplicity for practical use.

Purpose of the Study:

• * To propose and validate a novel pair potential function for diatomic systems.
• * To develop a model suitable for all-atom computer simulations.

Main Methods:

• * Utilized molecular-orbital theory for the hydrogen molecular ion (H2(+)).
• * Incorporated Pauli repulsive term, Rydberg potential, and London inverse-sixth-power energy into the potential function form.

Main Results:

• * The proposed potential function demonstrates accuracy across relevant distances.
• * The form is sufficiently simple for practical application in simulations.
• * An approximate universal reduced potential curve for diatomic molecules was identified.

Conclusions:

• * The new potential function offers a robust and versatile tool for diatomic system modeling.
• * The findings suggest the existence of a universal reduced potential curve, simplifying molecular simulations.