Pre-Born–Oppenheimer molecular structure theory

Research output: Contribution to journalArticle

6 Citations (Scopus)

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 description 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 while it includes also the quantum nuclear motion also often called ‘molecular quantum dynamics’. 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.

Original languageEnglish
JournalMolecular Physics
DOIs
Publication statusAccepted/In press - Jan 1 2018

Fingerprint

Molecular Structure
Molecular structure
molecular structure
Electrons
Molecules
molecules
Quantum chemistry
Potential energy surfaces
nuclei
Quantum theory
quantum chemistry
Positrons
Molecular Dynamics Simulation
Mechanics
metrology
quantum mechanics
positrons
electrons
potential energy
chemistry

Keywords

  • explicitly correlated Gaussian functions
  • molecular structure in quantum mechanics
  • pre-Born–Oppenheimer theory
  • rovibronic resonances
  • stochastic variational method

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Pre-Born–Oppenheimer molecular structure theory. / Mat́yus, E.

In: Molecular Physics, 01.01.2018.

Research output: Contribution to journalArticle

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