Quantum chemistryQuantum 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.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. 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. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
ColorColor (American English) or colour (Commonwealth English) is the visual perception based on the electromagnetic spectrum. Though color is not an inherent property of matter, color perception is related to an object's light absorption, reflection, emission spectra and interference. For most humans, color are perceived in the visible light spectrum with three types of cone cells (trichromacy). Other animals may have a different number of cone cell types or have eyes sensitive to different wavelength, such as bees that can distinguish ultraviolet, and thus have a different color sensitivity range.
Color theoryIn the visual arts, color theory is the body of practical guidance for color mixing and the visual effects of a specific color combination. Color terminology based on the color wheel and its geometry separates colors into primary color, secondary color, and tertiary color. The understanding of color theory dates to antiquity. Aristotle (d. 322 BCE) and Claudius Ptolemy (d. 168 CE) already discussed which and how colors can be produced by mixing other colors. The influence of light on color was investigated and revealed further by al-Kindi (d.
Color spaceA color space is a specific organization of colors. In combination with color profiling supported by various physical devices, it supports reproducible representations of color - whether such representation entails an analog or a digital representation. A color space may be arbitrary, i.e. with physically realized colors assigned to a set of physical color swatches with corresponding assigned color names (including discrete numbers in - for example - the Pantone collection), or structured with mathematical rigor (as with the NCS System, Adobe RGB and sRGB).
Color blindnessColor blindness or color vision deficiency (CVD) is the decreased ability to see color or differences in color. It can impair tasks such as selecting ripe fruit, choosing clothing, and reading traffic lights. Color blindness may make some academic activities more difficult. However, issues are generally minor, and people with colorblindness automatically develop adaptations and coping mechanisms. People with total color blindness (achromatopsia) may also be uncomfortable in bright environments and have decreased visual acuity.
Curvilinear coordinatesIn geometry, curvilinear coordinates are a coordinate system for Euclidean space in which the coordinate lines may be curved. These coordinates may be derived from a set of Cartesian coordinates by using a transformation that is locally invertible (a one-to-one map) at each point. This means that one can convert a point given in a Cartesian coordinate system to its curvilinear coordinates and back. The name curvilinear coordinates, coined by the French mathematician Lamé, derives from the fact that the coordinate surfaces of the curvilinear systems are curved.
Del in cylindrical and spherical coordinatesThis is a list of some vector calculus formulae for working with common curvilinear coordinate systems. This article uses the standard notation ISO 80000-2, which supersedes ISO 31-11, for spherical coordinates (other sources may reverse the definitions of θ and φ): The polar angle is denoted by : it is the angle between the z-axis and the radial vector connecting the origin to the point in question. The azimuthal angle is denoted by : it is the angle between the x-axis and the projection of the radial vector onto the xy-plane.
Spherical coordinate systemIn mathematics, a spherical coordinate system is a coordinate system for three-dimensional space where the position of a point is specified by three numbers: the radial distance of that point from a fixed origin; its polar angle measured from a fixed polar axis or zenith direction; and the azimuthal angle of its orthogonal projection on a reference plane that passes through the origin and is orthogonal to the fixed axis, measured from another fixed reference direction on that plane.
Spherical harmonicsIn mathematics and physical science, spherical harmonics are special functions defined on the surface of a sphere. They are often employed in solving partial differential equations in many scientific fields. Since the spherical harmonics form a complete set of orthogonal functions and thus an orthonormal basis, each function defined on the surface of a sphere can be written as a sum of these spherical harmonics. This is similar to periodic functions defined on a circle that can be expressed as a sum of circular functions (sines and cosines) via Fourier series.
Differential equationIn mathematics, a differential equation is an equation that relates one or more unknown functions and their derivatives. In applications, the functions generally represent physical quantities, the derivatives represent their rates of change, and the differential equation defines a relationship between the two. Such relations are common; therefore, differential equations play a prominent role in many disciplines including engineering, physics, economics, and biology.
Sequence spaceIn functional analysis and related areas of mathematics, a sequence space is a vector space whose elements are infinite sequences of real or complex numbers. Equivalently, it is a function space whose elements are functions from the natural numbers to the field K of real or complex numbers. The set of all such functions is naturally identified with the set of all possible infinite sequences with elements in K, and can be turned into a vector space under the operations of pointwise addition of functions and pointwise scalar multiplication.
Mathematical analysisAnalysis is the branch of mathematics dealing with continuous functions, limits, and related theories, such as differentiation, integration, measure, infinite sequences, series, and analytic functions. These theories are usually studied in the context of real and complex numbers and functions. Analysis evolved from calculus, which involves the elementary concepts and techniques of analysis. Analysis may be distinguished from geometry; however, it can be applied to any space of mathematical objects that has a definition of nearness (a topological space) or specific distances between objects (a metric space).
Spherical basisIn pure and applied mathematics, particularly quantum mechanics and computer graphics and their applications, a spherical basis is the basis used to express spherical tensors. The spherical basis closely relates to the description of angular momentum in quantum mechanics and spherical harmonic functions. While spherical polar coordinates are one orthogonal coordinate system for expressing vectors and tensors using polar and azimuthal angles and radial distance, the spherical basis are constructed from the standard basis and use complex numbers.
EquationIn mathematics, an equation is a mathematical formula that expresses the equality of two expressions, by connecting them with the equals sign . The word equation and its cognates in other languages may have subtly different meanings; for example, in French an équation is defined as containing one or more variables, while in English, any well-formed formula consisting of two expressions related with an equals sign is an equation. Solving an equation containing variables consists of determining which values of the variables make the equality true.
Banach spaceIn mathematics, more specifically in functional analysis, a Banach space (pronounced ˈbanax) is a complete normed vector space. Thus, a Banach space is a vector space with a metric that allows the computation of vector length and distance between vectors and is complete in the sense that a Cauchy sequence of vectors always converges to a well-defined limit that is within the space. Banach spaces are named after the Polish mathematician Stefan Banach, who introduced this concept and studied it systematically in 1920–1922 along with Hans Hahn and Eduard Helly.
InkInk is a gel, sol, or solution that contains at least one colorant, such as a dye or pigment, and is used to color a surface to produce an , text, or design. Ink is used for drawing or writing with a pen, brush, reed pen, or quill. Thicker inks, in paste form, are used extensively in letterpress and lithographic printing. Ink can be a complex medium, composed of solvents, pigments, dyes, resins, lubricants, solubilizers, surfactants, particulate matter, fluorescents, and other materials.
Fréchet spaceIn functional analysis and related areas of mathematics, Fréchet spaces, named after Maurice Fréchet, are special topological vector spaces. They are generalizations of Banach spaces (normed vector spaces that are complete with respect to the metric induced by the norm). All Banach and Hilbert spaces are Fréchet spaces. Spaces of infinitely differentiable functions are typical examples of Fréchet spaces, many of which are typically Banach spaces.
