Pre-Born-Oppenheimer Molecular Structure Theory

TL;DR

Pre-Born-Oppenheimer theory treats molecules as fully quantum systems including electrons and nuclei simultaneously, promising advancements in fundamental physics, metrology, and molecular interactions, while addressing key open questions.

Contribution

This paper reviews the foundational aspects, potential applications, and open challenges of pre-Born-Oppenheimer molecular structure theory, a fully quantum approach to molecules.

Findings

Highlights the potential of pre-BO theory for fundamental physics and metrology

Identifies key open questions and technical challenges

Discusses the reconciliation with classical chemistry concepts

Abstract

In pre-Born-Oppenheimer (pre-BO) theory a molecule is considered as a quantum system as a whole, including the electrons and the atomic nuclei on the same footing. This approach is fundamentally different from the traditional quantum chemistry treatment, which relies on the separation of the motion of the electrons and the atomic nuclei. A fully quantum mechanical treatment of molecules has a great promise for future developments and applications. Its most accurate versions may contribute to the definition of new schemes for metrology and testing fundamental physical theories; its approximate versions can provide an efficient theoretical description for molecule-positron interactions and, in general, it would circumvent the tedious computation and fitting of potential energy surfaces and non-adiabatic coupling vectors. To achieve these goals, the review points out important technical and fundamental open questions. Most interestingly, the reconciliation of pre-BO theory with the classical chemistry knowledge touches upon fundamental problems related to the measurement problem of quantum mechanics.