beyond Born-Oppenheimer approximation

См. также в других словарях:

• Born-Oppenheimer approximation — In quantum chemistry, the computation of the energy and wavefunction of an average size molecule is a formidable task that is alleviated by the Born Oppenheimer (BO) approximation. For instance the benzene molecule consists of 12 nuclei and 42… …   Wikipedia

• J. Robert Oppenheimer — J. Robert Oppenheimer, c. 1944 Born …   Wikipedia

• chemical bonding — ▪ chemistry Introduction       any of the interactions that account for the association of atoms into molecules, ions, crystals, and other stable species that make up the familiar substances of the everyday world. When atoms approach one another …   Universalium

• Diabatic — See also adiabatic process, a concept in thermodynamics A diabatic process is one in which heat transfer takes place, which is the opposite of an adiabatic process.[1] In quantum chemistry, the potential energy surfaces are obtained within the… …   Wikipedia

• Hartree-Fock — In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground state wavefunction and ground state energy of a quantum many body system.The Hartree Fock method… …   Wikipedia

• Molecular dynamics — (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules… …   Wikipedia

• Density functional theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation theory …   Wikipedia

• Renner-Teller effect — The Renner Teller effect is an effect due to rovibronic coupling on the electronic spectra of three (or more) atomic linear molecules in degenerate electronic (Π, Δ, ..., etc.) states.In its original formulation, the Renner Teller effect was a… …   Wikipedia

• Post-Hartree-Fock — In computational chemistry, Post Hartree Fock methods are the set of methods developed to improve on the Hartree Fock (HF), or self consistent field (SCF) method. They add electron correlation which is a more accurate way of including the… …   Wikipedia

• physical science — physical scientist. 1. any of the natural sciences dealing with inanimate matter or with energy, as physics, chemistry, and astronomy. 2. these sciences collectively. [1835 45] * * * Introduction       the systematic study of the inorganic world …   Universalium

• subatomic particle — or elementary particle Any of various self contained units of matter or energy. Discovery of the electron in 1897 and of the atomic nucleus in 1911 established that the atom is actually a composite of a cloud of electrons surrounding a tiny but… …   Universalium