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Coulomb Operator
The Coulomb operator, named after Charles-Augustin de Coulomb, is a quantum mechanical operator used in the field of quantum chemistry. Specifically, it is a term found in the Fock operator. It is defined as: \widehat J_j (1) f_i(1)= f_i(1) \int ^2 \frac\,dr_2 where \widehat J_j (1) is the one-electron Coulomb operator defining the repulsion resulting from electron ''j'', f_i(1) is the one-electron wavefunction of the i^ electron being acted upon by the Coulomb operator, \varphi_j(1) is the one-electron wavefunction of the j^ electron, r_ is the distance between electrons (i) and (j) . See also *Core Hamiltonian *Exchange operator In quantum mechanics, the exchange operator \hat, also known as permutation operator, is a quantum mechanical operator that acts on states in Fock space. The exchange operator acts by switching the labels on any two identical particles describ ... References Quantum chemistry Theoretical chemistry Computational chemistr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Charles-Augustin De Coulomb
Charles-Augustin de Coulomb (; ; 14 June 1736 – 23 August 1806) was a French officer, engineer, and physicist. He is best known as the eponymous discoverer of what is now called Coulomb's law, the description of the electrostatic force of attraction and repulsion. He also did important work on friction. The SI unit of electric charge, the coulomb, was named in his honor in 1880. Life Charles-Augustin de Coulomb was born in Angoulême, Angoumois county, France, to Henry Coulomb, an inspector of the royal demesne originally from Montpellier, and Catherine Bajet. He was baptised at the parish church of St. André. The family moved to Paris early in his childhood, and he studied at Collège Mazarin. His studies included philosophy, language and literature. He also received a good education in mathematics, astronomy, chemistry and botany. When his father suffered a financial setback, he was forced to leave Paris, and went to Montpellier. Coulomb submitted his first publicat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanics
Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary ( macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales. Most theories in classical physics can be derived from quantum mechanics as an approximation valid at large (macroscopic) scale. Quantum mechanics differs from classical physics in that energy, momentum, angular momentum, and other quantities of a bound system are restricted to discrete values ( quantization); objects have characteristics of both particles and waves (wave–particle duality); and there are limit ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Operator (mathematics)
In mathematics, an operator is generally a mapping or function that acts on elements of a space to produce elements of another space (possibly and sometimes required to be the same space). There is no general definition of an ''operator'', but the term is often used in place of ''function'' when the domain is a set of functions or other structured objects. Also, the domain of an operator is often difficult to be explicitly characterized (for example in the case of an integral operator), and may be extended to related objects (an operator that acts on functions may act also on differential equations whose solutions are functions that satisfy the equation). See Operator (physics) for other examples. The most basic operators are linear maps, which act on vector spaces. Linear operators refer to linear maps whose domain and range are the same space, for example \R^n to \R^n. Such operators often preserve properties, such as continuity. For example, differentiation and ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron
The electron (, or in nuclear reactions) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum ( spin) of a half-integer value, expressed in units of the reduced Planck constant, . Being fermions, no two electrons can occupy the same quantum state, per the Pauli exclusion principle. Like all elementary particles, electrons exhibit properties of both particles and waves: They can collide with other particles and can be diffracted like light. The wave properties of electrons are easier to observe with experiments than those of other particles like neutrons and protons because electrons have a lower mass and hence a longer ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wavefunction
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system. The wave function is a complex-valued probability amplitude, and the probabilities for the possible results of measurements made on the system can be derived from it. The most common symbols for a wave function are the Greek letters and (lower-case and capital psi, respectively). The wave function is a function of the degrees of freedom corresponding to some maximal set of commuting observables. Once such a representation is chosen, the wave function can be derived from the quantum state. For a given system, the choice of which commuting degrees of freedom to use is not unique, and correspondingly the domain of the wave function is also not unique. For instance, it may be taken to be a function of all the position coordinates of the particles over position space, or the momenta of all the particles over momentum space; the two are related by a Fourier ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Core Hamiltonian
Core or cores may refer to: Science and technology * Core (anatomy), everything except the appendages * Core (manufacturing), used in casting and molding * Core (optical fiber), the signal-carrying portion of an optical fiber * Core, the central part of a fruit * Hydrophobic core, the interior zone of a protein * Nuclear reactor core, a portion containing the fuel components * Pit (nuclear weapon) or core, the fissile material in a nuclear weapon * Semiconductor intellectual property core (IP core), is a unit of design in ASIC/FPGA electronics and IC manufacturing * Atomic core, an atom with no valence electrons Geology and astrophysics * Core sample, in Earth science, a sample obtained by coring ** Ice core * Core, the central part of a galaxy; see Mass deficit * Core (anticline), the central part of an anticline or syncline * Planetary core, the center of a planet ** Earth's inner core ** Earth's outer core * Stellar core, the region of a star where nuclear fusion takes place * ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Exchange Operator
In quantum mechanics, the exchange operator \hat, also known as permutation operator, is a quantum mechanical operator that acts on states in Fock space. The exchange operator acts by switching the labels on any two identical particles described by the joint position quantum state \left, x_1, x_2\right\rangle. Since the particles are identical, the notion of exchange symmetry requires that the exchange operator be unitary. Construction In three or higher dimensions, the exchange operator can represent a literal exchange of the positions of the pair of particles by motion of the particles in an adiabatic process, with all other particles held fixed. Such motion is often not carried out in practice. Rather, the operation is treated as a "what if" similar to a parity inversion or time reversal operation. Consider two repeated operations of such a particle exchange: :\hat^2\left, x_1, x_2\right\rangle = \hat\left, x_2, x_1\right\rangle = \left, x_1, x_2\right\rangle The ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Theoretical Chemistry
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Overview Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems. It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. In the most general sense, it is explanation ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
