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Cubic Harmonic
In fields like computational chemistry and Solid-state physics, solid-state and Condensed matter physics, condensed matter physics the so-called atomic orbitals, or spin-orbitals, as they appear in textbooks on quantum physics, are often partially replaced by cubic harmonics for a number of reasons. These harmonics are usually named tesseral harmonics in the field of condensed matter physics in which the name kubic harmonics rather refers to the irreducible representations in the cubic point-group. Introduction The 2l+1 Hydrogen-like atom, hydrogen-like atomic orbitals with principal quantum number n and angular momentum quantum number l are often expressed as :\psi_(\mathbf) = R_(r) Y_l^m(\theta,\varphi) in which the R_(r) is the radial part of the wave function and Y_l^m(\theta,\varphi) is the angular dependent part. The Y_l^m(\theta,\varphi) are the spherical harmonics, which are solutions of the angular momentum operator. The spherical harmonics are representations of f ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Crystal Structure
In crystallography, crystal structure is a description of ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from intrinsic nature of constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in a material that constitutes this repeating pattern is the unit cell of the structure. The unit cell completely reflects the symmetry and structure of the entire crystal, which is built up by repetitive translation of the unit cell along its principal axes. The translation vectors define the nodes of the Bravais lattice. The lengths of principal axes/edges, of the unit cell and angles between them are lattice constants, also called ''lattice parameters'' or ''cell parameters''. The symmetry properties of a crystal are described by the concept of space groups. All possible symmetric arrangements of particles in three-dimensional space ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hilbert Space
In mathematics, a Hilbert space is a real number, real or complex number, complex inner product space that is also a complete metric space with respect to the metric induced by the inner product. It generalizes the notion of Euclidean space. The inner product allows lengths and angles to be defined. Furthermore, Complete metric space, completeness means that there are enough limit (mathematics), limits in the space to allow the techniques of calculus to be used. A Hilbert space is a special case of a Banach space. Hilbert spaces were studied beginning in the first decade of the 20th century by David Hilbert, Erhard Schmidt, and Frigyes Riesz. They are indispensable tools in the theories of partial differential equations, mathematical formulation of quantum mechanics, quantum mechanics, Fourier analysis (which includes applications to signal processing and heat transfer), and ergodic theory (which forms the mathematical underpinning of thermodynamics). John von Neumann coined the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coordinate Vector
In linear algebra, a coordinate vector is a representation of a vector as an ordered list of numbers (a tuple) that describes the vector in terms of a particular ordered basis. An easy example may be a position such as (5, 2, 1) in a 3-dimensional Cartesian coordinate system with the basis as the axes of this system. Coordinates are always specified relative to an ordered basis. Bases and their associated coordinate representations let one realize vector spaces and linear transformations concretely as column vectors, row vectors, and matrices; hence, they are useful in calculations. The idea of a coordinate vector can also be used for infinite-dimensional vector spaces, as addressed below. Definition Let ''V'' be a vector space of dimension ''n'' over a field ''F'' and let : B = \ be an ordered basis for ''V''. Then for every v \in V there is a unique linear combination of the basis vectors that equals '' v '': : v = \alpha _1 b_1 + \alpha _2 b_2 + \cdots + \alpha _n b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Orthonormal Basis
In mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite Dimension (linear algebra), dimension is a Basis (linear algebra), basis for V whose vectors are orthonormal, that is, they are all unit vectors and Orthogonality_(mathematics), orthogonal to each other. For example, the standard basis for a Euclidean space \R^n is an orthonormal basis, where the relevant inner product is the dot product of vectors. The Image (mathematics), image of the standard basis under a Rotation (mathematics), rotation or Reflection (mathematics), reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for \R^n arises in this fashion. An orthonormal basis can be derived from an orthogonal basis via Normalize (linear algebra), normalization. The choice of an origin (mathematics), origin and an orthonormal basis forms a coordinate frame known as an ''orthonormal frame''. For a general inner product space V, an orthono ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Tight Binding
In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site. The method is closely related to the LCAO method (linear combination of atomic orbitals method) used in chemistry. Tight-binding models are applied to a wide variety of solids. The model gives good qualitative results in many cases and can be combined with other models that give better results where the tight-binding model fails. Though the tight-binding model is a one-electron model, the model also provides a basis for more advanced calculations like the calculation of surface states and application to various kinds of many-body problem and quasiparticle calculations. Introduction The name "tight binding" of this electronic band structure model suggests that this quantum mechanical model describes the properties of tigh ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Orbital Theory
In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. The MOT explains the paramagnetic nature of O2, which valence bond theory cannot explain. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms. Molecular orbital theory revolutionized the study of chemical bonding by approximating the states of bonded electrons – the molecular orbitals – as linear combinations of atomic orbitals (LCAO). These approximations are made by applying the density functional theory (DFT) or Hartree–Fock (HF) models to the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
LCAO
A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e. the electron cloud shape is changed, according to the type of atoms participating in the chemical bond. It was introduced in 1929 by Sir John Lennard-Jones with the description of bonding in the diatomic molecules of the first main row of the periodic table, but had been used earlier by Linus Pauling for H2+. Mathematical description An initial assumption is that the number of molecular orbitals is equal to the number of atomic orbitals included in the linear expansion. In a sense, ''n'' atomic orbitals combine to form ' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basis Set (chemistry)
In theoretical chemistry, theoretical and computational chemistry, a basis set is a set of Function (mathematics), functions (called basis functions) that is used to represent the Wave function, electronic wave function in the Hartree–Fock method or Density functional theory, density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the Atomic orbital, orbitals , \psi_i\rangle are expanded within the basis set as a linear combination of the basis functions , \psi_i\rangle \approx \sum_\mu c_ , \mu\rangle, where the expansion coefficients c_ are given by c_ = \sum_\nu \langle \mu, \nu \rangle^ \langle \nu , \psi_i \rangle. The basis set can either be composed of atomic orbitals (yielding the linear combination of atomic orbitals approach), which is the usual choice within the qua ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Orbital
In quantum mechanics, an atomic orbital () is a Function (mathematics), function describing the location and Matter wave, wave-like behavior of an electron in an atom. This function describes an electron's Charge density, charge distribution around the Atomic nucleus, atom's nucleus, and can be used to calculate the probability of finding an electron in a specific region around the nucleus. Each orbital in an atom is characterized by a set of values of three quantum numbers , , and , which respectively correspond to electron's energy, its angular momentum, orbital angular momentum, and its orbital angular momentum projected along a chosen axis (magnetic quantum number). The orbitals with a well-defined magnetic quantum number are generally complex-valued. Real-valued orbitals can be formed as linear combinations of and orbitals, and are often labeled using associated Spherical harmonics#Harmonic polynomial representation, harmonic polynomials (e.g., ''xy'', ) which describe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spherical Coordinate System
In mathematics, a spherical coordinate system specifies a given point in three-dimensional space by using a distance and two angles as its three coordinates. These are * the radial distance along the line connecting the point to a fixed point called the origin; * the polar angle between this radial line and a given ''polar axis''; and * the azimuthal angle , which is the angle of rotation of the radial line around the polar axis. (See graphic regarding the "physics convention".) Once the radius is fixed, the three coordinates (''r'', ''θ'', ''φ''), known as a 3-tuple, provide a coordinate system on a sphere, typically called the spherical polar coordinates. The plane passing through the origin and perpendicular to the polar axis (where the polar angle is a right angle) is called the ''reference plane'' (sometimes '' fundamental plane''). Terminology The radial distance from the fixed point of origin is also called the ''radius'', or ''radial line'', or ''radial coor ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cartesian Coordinate System
In geometry, a Cartesian coordinate system (, ) in a plane (geometry), plane is a coordinate system that specifies each point (geometry), point uniquely by a pair of real numbers called ''coordinates'', which are the positive and negative numbers, signed distances to the point from two fixed perpendicular oriented lines, called ''coordinate lines'', ''coordinate axes'' or just ''axes'' (plural of ''axis'') of the system. The point where the axes meet is called the ''Origin (mathematics), origin'' and has as coordinates. The axes direction (geometry), directions represent an orthogonal basis. The combination of origin and basis forms a coordinate frame called the Cartesian frame. Similarly, the position of any point in three-dimensional space can be specified by three ''Cartesian coordinates'', which are the signed distances from the point to three mutually perpendicular planes. More generally, Cartesian coordinates specify the point in an -dimensional Euclidean space for any di ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
