|
Slater Orbitals
Slater-type orbitals (STOs) or Slater-type functions (STFs) 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). Definition STOs have the following radial part: : R(r) = N r^ e^\, where * is a natural number that plays the role of principal quantum number, = 1,2,..., * is a normalizing constant, * is the distance of the electron from the atomic nucleus, and * \zeta is a constant related to the effective charge of the nucleus, the nuclear charge being partly shielded by electrons. Historically ... [...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] |
Complex Conjugate
In mathematics, the complex conjugate of a complex number is the number with an equal real part and an imaginary part equal in magnitude but opposite in sign. That is, if a and b are real numbers, then the complex conjugate of a + bi is a - bi. The complex conjugate of z is often denoted as \overline or z^*. In polar form, if r and \varphi are real numbers then the conjugate of r e^ is r e^. This can be shown using Euler's formula. The product of a complex number and its conjugate is a real number: a^2 + b^2 (or r^2 in polar coordinates). If a root of a univariate polynomial with real coefficients is complex, then its complex conjugate is also a root. Notation The complex conjugate of a complex number z is written as \overline z or z^*. The first notation, a vinculum, avoids confusion with the notation for the conjugate transpose of a matrix, which can be thought of as a generalization of the complex conjugate. The second is preferred in physics, where ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Physics B
The ''Journal of Physics B: Atomic, Molecular and Optical Physics'' is a biweekly peer-reviewed scientific journal published by IOP Publishing. It was established in 1968 from the division of the earlier title, '' Proceedings of the Physical Society''. In 2006, the '' Journal of Optics B: Quantum and Semiclassical Optics'' was merged with the ''Journal of Physics B''. The editor-in-chief is Marc Vrakking (Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy). Scope The journal covers research on atomic, molecular, and optical physics. Topics include atomic and molecular structure, spectra and collisions, ultracold matter, quantum optics and non linear optics, quantum information, laser physics, intense laser fields, ultrafast and x-ray An X-ray (also known in many languages as Röntgen radiation) is a form of high-energy electromagnetic radiation with a wavelength shorter than those of ultraviolet rays and longer than those of gamma rays. Roughly, X-rays hav ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Data And Nuclear Data Tables
''Atomic Data and Nuclear Data Tables'' is a quarterly peer-reviewed scientific journal covering nuclear physics. It is published by Elsevier and was established in 1969. The journal was established with the aid of Katharine Way, who later served as its editor until 1973. As of 2016, Boris Pritychenko is the journal's editor-in-chief. Abstracting and indexing The journal is abstracted and indexed in: *Chemical Abstracts Service *Current Contents/Physics, Chemical, & Earth Sciences *Energy Research Abstracts *Science Citation Index *Scopus According to the ''Journal Citation Reports'', the journal has a 2020 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a type of journal ranking. Journals with higher impact factor values are considered more prestigious or important within their field. The Impact Factor of a journa ... of 2.623. References ;Bibliography * External links * Elsevier academic journals Nuclear physics journals ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Physics
''The Journal of Chemical Physics'' is a scientific journal published by the American Institute of Physics that carries research papers on chemical physics."About the Journal" from the ''Journal of Chemical Physics'' website. Two volumes, each of 24 issues, are published annually. It was established in 1933 when '''' editors refused to publish theoretical works. The editors have been: *2019–present: Tim Lian *2008–2018: Marsha I. Lester *2007–2008: [...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] |
GAUSSIAN
Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below. There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymous adjective ''Gaussian'' is pronounced . Mathematics Algebra and linear algebra Geometry and differential geometry Number theory Cyclotomic fields *Gaussian period *Gaussian rational * Gauss sum, an exponential sum over Dirichlet characters ** Elliptic Gauss sum, an analog of a Gauss sum ** Quadratic Gauss sum Analysis, numerical analysis, vector calculus and calculus of variations Complex analysis and convex analysis * Gauss–Lucas theorem * Gauss's continued fraction, an analytic continued fraction derived from the hypergeometric functions * Gauss's criterion – described oEncyclopedia of Mathematics* Gauss's hypergeometric theorem, an identity on hypergeometric series * Gauss plane Statistics * Gauss ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Robert F
The name Robert is an ancient Germanic given name, from Proto-Germanic "fame" and "bright" (''Hrōþiberhtaz''). Compare Old Dutch ''Robrecht'' and Old High German ''Hrodebert'' (a compound of '' Hruod'' () "fame, glory, honour, praise, renown, godlike" and '' berht'' "bright, light, shining"). It is the second most frequently used given name of ancient Germanic origin.Reaney & Wilson, 1997. ''Dictionary of English Surnames''. Oxford University Press. It is also in use as a surname. Another commonly used form of the name is Rupert. After becoming widely used in Continental Europe, the name entered England in its Old French form ''Robert'', where an Old English cognate form (''Hrēodbēorht'', ''Hrodberht'', ''Hrēodbēorð'', ''Hrœdbœrð'', ''Hrœdberð'', ''Hrōðberχtŕ'') had existed before the Norman Conquest. The feminine version is Roberta. The Italian, Portuguese, and Spanish form is Roberto. Robert is also a common name in many Germanic languages, including ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Warren
Warren most commonly refers to: * Warren (burrow), a network dug by rabbits * Warren (name), a given name and a surname, including lists of persons so named Warren may also refer to: Places Australia * Warren (biogeographic region) * Warren, New South Wales, a town * Warren Shire, a local government area in NSW which includes the town * Warren National Park, Western Australia Barbados * Warrens, Barbados Canada * Warren, Manitoba * Warren, Ontario United Kingdom * Warren, Pembrokeshire * Warren, Cheshire * The Warren, Bracknell Forest, a suburb of Bracknell in Berkshire * The Warren (Yeading), stadium in Hayes, Hillingdon, Greater London * The Warren Hayes, Bromley, a former mansion now sports club used by the Metropolitan Police * The Warren, Kent, part of the East Cliff and Warren Country Park * The Warren, Woolwich, Britain's principal repository and manufactory of arms and ammunition, renamed the Royal Arsenal in 1805 United States * Warren, Arizon ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
John Pople
Sir John Anthony Pople (31 October 1925 – 15 March 2004) was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry. Early life and education Pople was born in Burnham-on-Sea, Somerset, and attended the Bristol Grammar School. He won a scholarship to Trinity College, Cambridge, in 1943. He received his Bachelor of Arts degree in 1946. Between 1945 and 1947 he worked at the Bristol Aeroplane Company. He then returned to the University of Cambridge and was awarded his PhD in mathematics in 1951 on lone pair electrons. Career After obtaining his PhD, he was a research fellow at Trinity College, Cambridge and then from 1954 a lecturer in the mathematics faculty at Cambridge. In 1958, he moved to the National Physical Laboratory, near London as head of the new basics physics division. He moved to the United States of America in 1964, where he lived the rest ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
International Journal Of Quantum Chemistry
The ''International Journal of Quantum Chemistry'' is a peer-reviewed scientific journal publishing original, primary research and review articles on all aspects of quantum chemistry, including an expanded scope focusing on aspects of materials science, biochemistry, biophysics, quantum physics, quantum information theory, etc. According to the ''Journal Citation Reports'', the journal has a 2020 impact factor of 2.444. It was established in 1967 by Per-Olov Löwdin Per-Olov Löwdin (October 28, 1916 – October 6, 2000) was a Swedish physicist, professor at the University of Uppsala from 1960 to 1983, and in parallel at the University of Florida until 1993. A former graduate student under Ivar Waller, Löw .... In 2011, the journal moved to an in-house editorial office model, in which a permanent team of full-time, professional editors is responsible for article scrutiny and editorial content. References External links * Chemistry journals Academic journals establis ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
1s Slater-type Function
1S or 1s may refer to: * 1s electron, in an atomic orbital * Sabre (computer system)'s IATA code * 1S, a series of Toyota S engines * SSH 1S (WA); see Washington State Route 502, Washington State Route 503 * One shilling (British coin) See also *Shilling *Second The second (symbol: s) is a unit of time derived from the division of the day first into 24 hours, then to 60 minutes, and finally to 60 seconds each (24 × 60 × 60 = 86400). The current and formal definition in the International System of U ... * Ones (other) * S1 (other) {{Letter-NumberCombDisambig ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
