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The wave equation is a second-order linear partial differential equation for the description of waves or standing wave fields such as mechanical waves (e.g. water waves, sound waves and seismic waves) or electromagnetic waves (including light waves). It arises in fields like acoustics, electromagnetism, and fluid dynamics.
The phase velocity is the rate at which the phase of the wave propagates in space. The group velocity is the rate at which the wave envelope, i.e. the changes in amplitude, propagates. The wave envelope is the profile of the wave amplitudes; all transverse displacements are bound by the envelope profile.
The orbital wave functions are positive in the red regions and negative in the blue. The right column shows virtual MO's which are empty in the ground state, but may be occupied in excited states. In chemistry, a molecular orbital (/ ɒr b ə d l /) is a mathematical function describing the location and wave-like behavior of an electron in a ...
When these approaches are compared, the use of the Schrödinger equation is sometimes called "wave mechanics". The Klein-Gordon equation is a wave equation which is the relativistic version of the Schrödinger equation. The Schrödinger equation is nonrelativistic because it contains a first derivative in time and a second derivative in space ...
In this theory, the wave equations and the wave functions have their place, but in a somewhat different guise. The main objects of interest are not the wave functions, but rather operators, so called field operators (or just fields where "operator" is understood) on the Hilbert space of states (to be described next section). It turns out that ...
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. [1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. [2] [3] The background is described by Parr. [4]
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.
An oscillator is a physical system characterized by periodic motion, such as a pendulum, tuning fork, or vibrating diatomic molecule.Mathematically speaking, the essential feature of an oscillator is that for some coordinate x of the system, a force whose magnitude depends on x will push x away from extreme values and back toward some central value x 0, causing x to oscillate between extremes.