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Electronic Structure
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 re ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physical Chemistry
Physical chemistry is the study of macroscopic and microscopic phenomena in chemical systems in terms of the principles, practices, and concepts of physics such as motion, energy, force, time, thermodynamics, quantum chemistry, statistical mechanics, analytical dynamics and chemical equilibria. Physical chemistry, in contrast to chemical physics, is predominantly (but not always) a supra-molecular science, as the majority of the principles on which it was founded relate to the bulk rather than the molecular or atomic structure alone (for example, chemical equilibrium and colloids). Some of the relationships that physical chemistry strives to understand include the effects of: # Intermolecular forces that act upon the physical properties of materials ( plasticity, tensile strength, surface tension in liquids). # Reaction kinetics on the rate of a reaction. # The identity of ions and the electrical conductivity of materials. # Surface science and electrochemistry of cell m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Born–Oppenheimer Approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons. Due to the larger relative mass of a nucleus compared to an electron, the coordinates of the nuclei in a system are approximated as fixed, while the coordinates of the electrons are dynamic. The approach is named after Max Born and his 23-year-old graduate student J. Robert Oppenheimer, the latter of whom proposed it in 1927 during a period of intense ferment in the development of quantum mechanics. The approximation is widely used in quantum chemistry to speed up the computation of molecular wavefunctions and other properties for large molecules. There are cases where the assumption of separable motion no longer holds, which make the approximation lose validity (it is said to "break down"), but even then the ap ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Valence Electron
In chemistry and physics, valence electrons are electrons in the outermost shell of an atom, and that can participate in the formation of a chemical bond if the outermost shell is not closed. In a single covalent bond, a shared pair forms with both atoms in the bond each contributing one valence electron. The presence of valence electrons can determine the element's chemical properties, such as its valence—whether it may bond with other elements and, if so, how readily and with how many. In this way, a given element's reactivity is highly dependent upon its electronic configuration. For a main-group element, a valence electron can exist only in the outermost electron shell; for a transition metal, a valence electron can also be in an inner shell. An atom with a closed shell of valence electrons (corresponding to a noble gas configuration) tends to be chemically inert. Atoms with one or two valence electrons more than a closed shell are highly reactive due to the relativ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of The American Chemical Society
The ''Journal of the American Chemical Society'' (also known as JACS) is a weekly peer-reviewed scientific journal that was established in 1879 by the American Chemical Society. The journal has absorbed two other publications in its history, the ''Journal of Analytical and Applied Chemistry'' (July 1893) and the ''American Chemical Journal'' (January 1914). It covers all fields of chemistry. Since 2021, the editor-in-chief is Erick M. Carreira (ETH Zurich). In 2014, the journal moved to a hybrid open access publishing model. Abstracting and indexing The journal is abstracted and indexed in: According to the ''Journal Citation Reports'', the journal has a 2023 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 14.4. Editors-in-chief The following people are or ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gilbert N
Gilbert may refer to: People and fictional characters *Gilbert (given name), including a list of people and fictional characters * Gilbert (surname), including a list of people Places Australia * Gilbert River (Queensland) * Gilbert River (South Australia) Kiribati * Gilbert Islands, a chain of atolls and islands in the Pacific Ocean United States * Gilbert, Arizona, a town * Gilbert, Arkansas, a town * Gilbert, Florida, the airport of Winterhaven * Gilbert, Iowa, a city * Gilbert, Louisiana, a village * Gilbert, Michigan, and unincorporated community * Gilbert, Minnesota, a city * Gilbert, Nevada, ghost town * Gilbert, Ohio, an unincorporated community * Gilbert, Pennsylvania, an unincorporated community * Gilbert, South Carolina, a town * Gilbert, West Virginia, a town * Gilbert, Wisconsin, an unincorporated community * Mount Gilbert (other), various mountains * Gilbert River (Oregon) Outer space * Gilbert (lunar crater) * Gilbert (Martian crater) Arts a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hydrogen Molecule
Hydrogen is a chemical element; it has symbol H and atomic number 1. It is the lightest and most abundant chemical element in the universe, constituting about 75% of all normal matter. Under standard conditions, hydrogen is a gas of diatomic molecules with the formula , called dihydrogen, or sometimes hydrogen gas, molecular hydrogen, or simply hydrogen. Dihydrogen is colorless, odorless, non-toxic, and highly combustible. Stars, including the Sun, mainly consist of hydrogen in a plasma state, while on Earth, hydrogen is found as the gas (dihydrogen) and in molecular forms, such as in water and organic compounds. The most common isotope of hydrogen (H) consists of one proton, one electron, and no neutrons. Hydrogen gas was first produced artificially in the 17th century by the reaction of acids with metals. Henry Cavendish, in 1766–1781, identified hydrogen gas as a distinct substance and discovered its property of producing water when burned; hence its name means 'wat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fritz London
Fritz Wolfgang London (March 7, 1900 – March 30, 1954) was a German born physicist and professor at Duke University. His fundamental contributions to the theories of chemical bonding and of intermolecular forces (London dispersion forces) are today considered classic and are discussed in standard textbooks of physical chemistry. With his brother Heinz London, he made a significant contribution to understanding electromagnetic properties of superconductors with the London equations and was nominated for the Nobel Prize in Chemistry on five separate occasions. Biography London was born in Breslau, German Empire, Germany (now Wrocław, Poland) as the son of Franz London (1863-1917). Being a Jew, London lost his position at the Humboldt University of Berlin, University of Berlin after Hitler's Nazi Party passed the Law for the Restoration of the Professional Civil Service, 1933 racial laws. He took visiting positions in England and France, and emigrated to the United States in 1939, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Walter Heitler
Walter Heinrich Heitler (; 2 January 1904 – 15 November 1981) was a German physicist who made contributions to quantum electrodynamics and quantum field theory. He brought chemistry under quantum mechanics through his theory of valence bonding. Education In 1922, Heitler began his study of physics at the Karlsruhe Technische Hochschule, in 1923 at the Humboldt University of Berlin, and in 1924 at the Ludwig Maximilian University of Munich (LMU), where he studied under both Arnold Sommerfeld and Karl Herzfeld. The latter was his thesis advisor when he obtained his doctorate in 1926; Herzfeld taught courses in theoretical physics and one in physical chemistry, and in Sommerfeld's absence often took over his classes. From 1926 to 1927, he was a Rockefeller Foundation Fellow for postgraduate research with Niels Bohr at the Institute for Theoretical Physics at the University of Copenhagen and with Erwin Schrödinger at the University of Zurich. He then became an assistant to Ma ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Schrödinger Equation
The Schrödinger equation is a partial differential equation that governs the wave function of a non-relativistic quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. It is named after Erwin Schrödinger, an Austrian physicist, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics. Given a set of known initial conditions, Newton's second law makes a mathematical prediction as to what path a given physical system will take over time. The Schrödinger equation gives the evolution over time of the wave function, the quantum-mechanical characterization of an isolated physical system. The equation was postulated by Schrödinger based on a postulate of Louis de Broglie that all matter has an associated matter wave. The equati ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Structure
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 re ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coupled Cluster
Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method. The method was initially developed by Fritz Coester and Hermann Kümmel in the 1950s for studying nuclear-physics phenomena, but became more frequently used when in 1966 Jiří Čížek (and later together with Josef Paldus) reformulated the method for electron correlation in atoms and molecules. It is now one of the most prevalent methods in quantum chemistry that includes electronic correlation. CC theory is simply the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Monte Carlo Method
Monte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. The underlying concept is to use randomness to solve problems that might be deterministic in principle. The name comes from the Monte Carlo Casino in Monaco, where the primary developer of the method, mathematician Stanisław Ulam, was inspired by his uncle's gambling habits. Monte Carlo methods are mainly used in three distinct problem classes: optimization, numerical integration, and generating draws from a probability distribution. They can also be used to model phenomena with significant uncertainty in inputs, such as calculating the risk of a nuclear power plant failure. Monte Carlo methods are often implemented using computer simulations, and they can provide approximate solutions to problems that are otherwise intractable or too complex to analyze mathematically. Monte Carlo methods are widely used in va ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
