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Semiclassical Transition State Theory
Semiclassical Transition State Theory (SCTST) is an efficient chemical rate theory, which aims to calculate accurate rate constants of chemical reactions, including nuclear quantum effects such as tunnelling, from ab initio quantum chemistry. The method makes use of the semiclassical WKB wavefunction, Bohr-sommerfeld theory and vibrational perturbation theory In mathematics and applied mathematics, perturbation theory comprises methods for finding an approximate solution to a problem, by starting from the exact solution of a related, simpler problem. A critical feature of the technique is a middl ... to derive an analytical relation for the probability of a particle transmitting through a potential barrier at some energy, E. It was first developed by Bill Miller and coworkers in the 1970's, and has been further developed to allow for application to larger systems and using more accurate potentials. References {{reflist Chemical reactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reaction Rate Constant
In chemical kinetics a reaction rate constant or reaction rate coefficient, ''k'', quantifies the rate and direction of a chemical reaction. For a reaction between reactants A and B to form product C the reaction rate is often found to have the form: r = k(T) mathrmm mathrm Here ''k''(''T'') is the reaction rate constant that depends on temperature, and and are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the solution. (For a reaction taking place at a boundary, one would use moles of A or B per unit area instead.) The exponents ''m'' and ''n'' are called partial orders of reaction and are ''not'' generally equal to the stoichiometric coefficients ''a'' and ''b''. Instead they depend on the reaction mechanism and can be determined experimentally. Elementary steps For an elementary step, there ''is'' a relationship between stoichiometry and rate law, as determined b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Tunnelling
Quantum tunnelling, also known as tunneling ( US) is a quantum mechanical phenomenon whereby a wavefunction can propagate through a potential barrier. The transmission through the barrier can be finite and depends exponentially on the barrier height and barrier width. The wavefunction may disappear on one side and reappear on the other side. The wavefunction and its first derivative are continuous. In steady-state, the probability flux in the forward direction is spatially uniform. No particle or wave is lost. Tunneling occurs with barriers of thickness around 1–3 nm and smaller. Some authors also identify the mere penetration of the wavefunction into the barrier, without transmission on the other side as a tunneling effect. Quantum tunneling is not predicted by the laws of classical mechanics where surmounting a potential barrier requires sufficient kinetic energy. Quantum tunneling plays an essential role in physical phenomena such as nuclear fusion and alpha radi ... [...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 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. 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 of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
World Scientific
World Scientific Publishing is an academic publisher of scientific, technical, and medical books and journals headquartered in Singapore. The company was founded in 1981. It publishes about 600 books annually, along with 135 journals in various fields. In 1995, World Scientific co-founded the London-based Imperial College Press together with the Imperial College of Science, Technology and Medicine. Company structure The company head office is in Singapore. The Chairman and Editor-in-Chief is Dr Phua Kok Khoo, while the Managing Director is Doreen Liu. The company was co-founded by them in 1981. Imperial College Press In 1995 the company co-founded Imperial College Press, specializing in engineering, medicine and information technology Information technology (IT) is the use of computers to create, process, store, retrieve, and exchange all kinds of data . and information. IT forms part of information and communications technology (ICT). An information technolo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
WKB Approximation
In mathematical physics, the WKB approximation or WKB method is a method for finding approximate solutions to linear differential equations with spatially varying coefficients. It is typically used for a semiclassical calculation in quantum mechanics in which the wavefunction is recast as an exponential function, semiclassically expanded, and then either the amplitude or the phase is taken to be changing slowly. The name is an initialism for Wentzel–Kramers–Brillouin. It is also known as the LG or Liouville–Green method. Other often-used letter combinations include JWKB and WKBJ, where the "J" stands for Jeffreys. Brief history This method is named after physicists Gregor Wentzel, Hendrik Anthony Kramers, and Léon Brillouin, who all developed it in 1926. In 1923, mathematician Harold Jeffreys had developed a general method of approximating solutions to linear, second-order differential equations, a class that includes the Schrödinger equation. The Schrödinger equat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Perturbation Theory (quantum Mechanics)
In quantum mechanics, perturbation theory is a set of approximation schemes directly related to mathematical perturbation for describing a complicated quantum system in terms of a simpler one. The idea is to start with a simple system for which a mathematical solution is known, and add an additional "perturbing" Hamiltonian representing a weak disturbance to the system. If the disturbance is not too large, the various physical quantities associated with the perturbed system (e.g. its energy levels and eigenstates) can be expressed as "corrections" to those of the simple system. These corrections, being small compared to the size of the quantities themselves, can be calculated using approximate methods such as asymptotic series. The complicated system can therefore be studied based on knowledge of the simpler one. In effect, it is describing a complicated unsolved system using a simple, solvable system. Approximate Hamiltonians Perturbation theory is an important tool fo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
William Hughes Miller
William Hughes Miller (born March 16, 1941, Kosciusko, Mississippi) is a professor at the University of California, Berkeley and a leading researcher in the field of theoretical chemistry. Research and career Miller is known for his development of semiclassical methods for treating chemical dynamics. From 1989 to 1993, he served as chair of the chemistry department at the University of California, Berkeley, and since 1999 he has been the Kenneth S. Pitzer Distinguished Professor at UC Berkeley. Awards and honors In 2011 he became a member of the German Academy of Sciences Leopoldina. Miller was elected a Foreign Member of the Royal Society (ForMemRS) of London in 2015. His nomination reads: Miller was the 2007 recipient of the Welch Award in Chemistry. He is also a member of the National Academy of Sciences The National Academy of Sciences (NAS) is a United States nonprofit, non-governmental organization. NAS is part of the National Academies of Sciences, Engineerin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
