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In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons.
The potential energy surfaces are obtained within the adiabatic or Born–Oppenheimer approximation. This corresponds to a representation of the molecular wave function where the variables corresponding to the molecular geometry and the electronic degrees of freedom are separated.
This is to be contrasted with the Jahn–Teller effect which occurs for polyatomic molecules in electronic states that allow vibration through a symmetric nonlinear configuration, where the electronic state is degenerate, and which further involves a breakdown of the Born-Oppenheimer approximation but here caused by the vibrational kinetic ...
This is the Born–Oppenheimer approximation introduced by Born and Oppenheimer in 1927. Pioneering applications of this in chemistry were performed by Rice and Ramsperger in 1927 and Kassel in 1928, and generalized into the RRKM theory in 1952 by Marcus who took the transition state theory developed by Eyring in 1935 into account.
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system.
The reduction from a fully quantum description to a classical potential entails two main approximations. The first one is the Born–Oppenheimer approximation, which states that the dynamics of electrons are so fast that they can be considered to react instantaneously to the motion of their nuclei. As a consequence, they may be treated separately.
Vibronic spectroscopy is a branch of molecular spectroscopy concerned with ... In accordance with the Born-Oppenheimer approximation, where electronic motion is near ...
The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to ...