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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(2) 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 descri ... References {{DEFAULTSORT:Coulomb Operator Quantum chemis ... [...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, and his work on earth pressure formed the basis for the later development of much of the science of soil mechanics. 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 suffer ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanics
Quantum mechanics is the fundamental physical Scientific theory, theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. Reprinted, Addison-Wesley, 1989, It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics can describe many systems that classical physics cannot. Classical physics can describe many aspects of nature at an ordinary (macroscopic and Microscopic scale, (optical) microscopic) scale, but is not sufficient for describing them at very small submicroscopic (atomic and subatomic) scales. Classical mechanics can be derived from quantum mechanics as an approximation that is valid at ordinary scales. Quantum systems have Bound state, bound states that are Quantization (physics), quantized to Discrete mathematics, discrete values of energy, momentum, angular momentum, and ot ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Operator (mathematics)
In mathematics, an operator is generally a Map (mathematics), mapping or function (mathematics), function that acts on elements of a space (mathematics), 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 of a function, domain is a set of functions or other structured objects. Also, the domain of an operator is often difficult to characterize explicitly (for example in the case of an integral operator), and may be extended so as to act on 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 from \mathbb^n to \mathbb^n ... [...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 Molecule, molecules, Material, 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 function, wave functions as well as to observable properties such as structures, spectra, and Thermodynamics, 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 (physics), quantization of energy on a molecular scale can be obtained ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron
The electron (, or in nuclear reactions) is a subatomic particle with a negative one elementary charge, elementary electric charge. It is a fundamental particle that comprises the ordinary matter that makes up the universe, along with up quark, up and down quark, down quarks. Electrons are extremely lightweight particles that orbit the positively charged atomic nucleus, nucleus of atoms. Their negative charge is balanced by the positive charge of protons in the nucleus, giving atoms their overall electric charge#Charge neutrality, neutral charge. Ordinary matter is composed of atoms, each consisting of a positively charged nucleus surrounded by a number of orbiting electrons equal to the number of protons. The configuration and energy levels of these orbiting electrons determine the chemical properties of an atom. Electrons are bound to the nucleus to different degrees. The outermost or valence electron, valence electrons are the least tightly bound and are responsible for th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wavefunction
In quantum physics, a wave function (or wavefunction) is a mathematical description of the quantum state of an isolated quantum system. The most common symbols for a wave function are the Greek letters and (lower-case and capital psi (letter), psi, respectively). Wave functions are complex number, complex-valued. For example, a wave function might assign a complex number to each point in a region of space. The Born rule provides the means to turn these complex probability amplitudes into actual probabilities. In one common form, it says that the squared modulus of a wave function that depends upon position is the probability density function, probability density of measurement in quantum mechanics, measuring a particle as being at a given place. The integral of a wavefunction's squared modulus over all the system's degrees of freedom must be equal to 1, a condition called ''normalization''. Since the wave function is complex-valued, only its relative phase and relative magnitud ... [...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 (laboratory), a highly specialized shared research resource * 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 * Lithic core, in archaeology, a stone artifact left over from toolmaking 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 cor ... [...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\left, x_1, x_2\right\rangle = \left, x_2, x_1\right\rangle :\hat^2\left, x_1, x_2\right\rangle = \ ... [...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 Molecule, molecules, Material, 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 function, wave functions as well as to observable properties such as structures, spectra, and Thermodynamics, 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 (physics), quantization of energy on a molecular scale can be obtained ... [...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 o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
