Coupled clusterCoupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
WaveletA wavelet is a wave-like oscillation with an amplitude that begins at zero, increases or decreases, and then returns to zero one or more times. Wavelets are termed a "brief oscillation". A taxonomy of wavelets has been established, based on the number and direction of its pulses. Wavelets are imbued with specific properties that make them useful for signal processing. For example, a wavelet could be created to have a frequency of Middle C and a short duration of roughly one tenth of a second.
Configuration interactionConfiguration 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. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
MP3MP3 (formally MPEG-1 Audio Layer III or MPEG-2 Audio Layer III) is a coding format for digital audio developed largely by the Fraunhofer Society in Germany under the lead of Karlheinz Brandenburg, with support from other digital scientists in the United States and elsewhere. Originally defined as the third audio format of the MPEG-1 standard, it was retained and further extended — defining additional bit-rates and support for more audio channels — as the third audio format of the subsequent MPEG-2 standard.
CumuleneA cumulene is a compound having three or more cumulative (consecutive) double bonds. They are analogous to allenes, only having a more extensive chain. The simplest molecule in this class is butatriene (), which is also called simply cumulene. Unlike most alkanes and alkenes, cumulenes tend to be rigid, comparable to polyynes. Cumulene carbenes for n from 3 to 6 have been observed in interstellar molecular clouds and in laboratory experiments by using microwave and infrared spectroscopy.
AllenesIn organic chemistry, allenes are organic compounds in which one carbon atom has double bonds with each of its two adjacent carbon atoms (, where R is H or some organyl group). Allenes are classified as cumulated dienes. The parent compound of this class is propadiene (), which is itself also called allene. An group of the structure is called allenyl, where R is H or some alkyl group. Compounds with an allene-type structure but with more than three carbon atoms are members of a larger class of compounds called cumulenes with bonding.
Chebyshev functionIn mathematics, the Chebyshev function is either a scalarising function (Tchebycheff function) or one of two related functions. The first Chebyshev function θ (x) or θ (x) is given by where denotes the natural logarithm, with the sum extending over all prime numbers p that are less than or equal to x. The second Chebyshev function ψ (x) is defined similarly, with the sum extending over all prime powers not exceeding x where Λ is the von Mangoldt function.
Reaction rateThe reaction rate or rate of reaction is the speed at which a chemical reaction takes place, defined as proportional to the increase in the concentration of a product per unit time and to the decrease in the concentration of a reactant per unit time. Reaction rates can vary dramatically. For example, the oxidative rusting of iron under Earth's atmosphere is a slow reaction that can take many years, but the combustion of cellulose in a fire is a reaction that takes place in fractions of a second.
Multi-configurational self-consistent fieldMulti-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule.
Theta functionIn mathematics, theta functions are special functions of several complex variables. They show up in many topics, including Abelian varieties, moduli spaces, quadratic forms, and solitons. As Grassmann algebras, they appear in quantum field theory. The most common form of theta function is that occurring in the theory of elliptic functions. With respect to one of the complex variables (conventionally called z), a theta function has a property expressing its behavior with respect to the addition of a period of the associated elliptic functions, making it a quasiperiodic function.
Electron configurationIn atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals.
Kinetic energyIn physics, the kinetic energy of an object is the form of energy that it possesses due to its motion. It is defined as the work needed to accelerate a body of a given mass from rest to its stated velocity. Having gained this energy during its acceleration, the body maintains this kinetic energy unless its speed changes. The same amount of work is done by the body when decelerating from its current speed to a state of rest.
