2018/01/17 by Edit Mátyus, Edit Matyus
Engineering · Physics and Astronomy · #Adiabatic process #Advanced Chemical Physics Studies #Algorithm #Atomic and Molecular Physics #Born–Oppenheimer approximation #Classical mechanics #Computation #Computer science #Coupling (piping) #Electron #Materials science #Molecule #Muon and positron interactions and applications #Physics #Quantum #Quantum chemistry #Quantum mechanics #Statistical physics #Supramolecular chemistry #Theoretical physics #physics.chem-ph #quant-ph
paper · pdf · doi:10.1080/00268976.2018.1530461
arxiv created 2018/01/17 · openalex publication_date 2018/10/14 · arxiv updated 2019/02/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
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.