Gaussian orbitalIn computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these. The use of Gaussian orbitals in electronic structure theory (instead of the more physical Slater-type orbitals) was first proposed by Boys in 1950.
Slater-type orbitalSlater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay at long range and Kato's cusp condition at short range (when combined as hydrogen-like atom functions, i.e. the analytical solutions of the stationary Schrödinger equation for one electron atoms). Unlike the hydrogen-like ("hydrogenic") Schrödinger orbitals, STOs have no radial nodes (neither do Gaussian-type orbitals).
Molecular orbital theoryIn 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. 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.
Basis set (chemistry)In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or 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 orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Skew polygonIn geometry, a skew polygon is a polygon whose vertices are not all coplanar. Skew polygons must have at least four vertices. The interior surface (or area) of such a polygon is not uniquely defined. Skew infinite polygons (apeirogons) have vertices which are not all colinear. A zig-zag skew polygon or antiprismatic polygon has vertices which alternate on two parallel planes, and thus must be even-sided. Regular skew polygons in 3 dimensions (and regular skew apeirogons in two dimensions) are always zig-zag.
StarA star is an astronomical object comprising a luminous spheroid of plasma held together by self-gravity. The nearest star to Earth is the Sun. Many other stars are visible to the naked eye at night; their immense distances from Earth make them appear as fixed points of light. The most prominent stars have been categorised into constellations and asterisms, and many of the brightest stars have proper names. Astronomers have assembled star catalogues that identify the known stars and provide standardized stellar designations.
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).
Star systemA star system or stellar system is a small number of stars that orbit each other, bound by gravitational attraction. A large group of stars bound by gravitation is generally called a star cluster or galaxy, although, broadly speaking, they are also star systems. Star systems are not to be confused with planetary systems, which include planets and similar bodies (such as comets). A star system of two stars is known as a binary star, binary star system or physical double star.
DiscretizationIn applied mathematics, discretization is the process of transferring continuous functions, models, variables, and equations into discrete counterparts. This process is usually carried out as a first step toward making them suitable for numerical evaluation and implementation on digital computers. Dichotomization is the special case of discretization in which the number of discrete classes is 2, which can approximate a continuous variable as a binary variable (creating a dichotomy for modeling purposes, as in binary classification).
Basis (linear algebra)In mathematics, a set B of vectors in a vector space V is called a basis (: bases) if every element of V may be written in a unique way as a finite linear combination of elements of B. The coefficients of this linear combination are referred to as components or coordinates of the vector with respect to B. The elements of a basis are called . Equivalently, a set B is a basis if its elements are linearly independent and every element of V is a linear combination of elements of B.
Star formationStar formation is the process by which dense regions within molecular clouds in interstellar space, sometimes referred to as "stellar nurseries" or "star-forming regions", collapse and form stars. As a branch of astronomy, star formation includes the study of the interstellar medium (ISM) and giant molecular clouds (GMC) as precursors to the star formation process, and the study of protostars and young stellar objects as its immediate products. It is closely related to planet formation, another branch of astronomy.
Orthonormal basisIn mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite dimension is a basis for whose vectors are orthonormal, that is, they are all unit vectors and orthogonal to each other. For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The of the standard basis under a rotation or reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for arises in this fashion.
Variable starA variable star is a star whose brightness as seen from Earth (its apparent magnitude) changes with time. This variation may be caused by a change in emitted light or by something partly blocking the light, so variable stars are classified as either: Intrinsic variables, whose luminosity actually changes; for example, because the star periodically swells and shrinks. Extrinsic variables, whose apparent changes in brightness are due to changes in the amount of their light that can reach Earth; for example, because the star has an orbiting companion that sometimes eclipses it.
Hückel methodThe Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory predicts the molecular orbitals for π-electrons in π-delocalized molecules, such as ethylene, benzene, butadiene, and pyridine. It provides the theoretical basis for Hückel's rule that cyclic, planar molecules or ions with π-electrons are aromatic.
PenA pen is a common writing instrument that applies ink to a surface, usually paper, for writing or drawing. Early pens such as reed pens, quill pens, dip pens and ruling pens held a small amount of ink on a nib or in a small void or cavity which had to be periodically recharged by dipping the tip of the pen into an inkwell. Today, such pens find only a small number of specialized uses, such as in illustration and calligraphy. Reed pens, quill pens and dip pens, which were used for writing, have been replaced by ballpoint pens, rollerball pens, fountain pens and felt or ceramic tip pens.
Plane waveIn physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position in space and any time , the value of such a field can be written as where is a unit-length vector, and is a function that gives the field's value as dependent on only two real parameters: the time , and the scalar-valued displacement of the point along the direction . The displacement is constant over each plane perpendicular to .
Point in polygonIn computational geometry, the point-in-polygon (PIP) problem asks whether a given point in the plane lies inside, outside, or on the boundary of a polygon. It is a special case of point location problems and finds applications in areas that deal with processing geometrical data, such as computer graphics, computer vision, geographic information systems (GIS), motion planning, and computer-aided design (CAD). An early description of the problem in computer graphics shows two common approaches (ray casting and angle summation) in use as early as 1974.
Molecular geometryMolecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.
Wave functionIn quantum physics, a wave function (or wavefunction), represented by the Greek letter Ψ, is a mathematical description of the quantum state of an isolated quantum system. In the Copenhagen interpretation of quantum mechanics, the wave function is a complex-valued probability amplitude; the probabilities for the possible results of the measurements made on a measured system can be derived from the wave function. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).
