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CASSCF
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule. In an MCSCF calculation, the set of coefficients of both the CSFs or determinants and the basis functions in the molecular orbitals are varied to obtain the total electronic wavefunction with the lowest possible energy. This method can be considered a combination between configuration interaction (where the molecular orbitals are not varied but the expansion of the wave function) and Hartree–Fock (where there is only one determinant, but the molecular orbitals ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Complete Active Space Perturbation Theory
Complete active space perturbation theory (CASPTn) is a multireference electron correlation method for computational investigation of molecular systems, especially for those with heavy atoms such as transition metals, lanthanides, and actinides. It can be used, for instance, to describe electronic states of a system, when single reference methods and density functional theory cannot be used, and for heavy atom systems for which quasi-relativistic approaches are not appropriate. Although perturbation methods such as CASPTn are successful in describing the molecular systems, they still need a Hartree-Fock wavefunction to provide a valid starting point. The perturbation theories cannot reach convergence if the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are degenerate. Therefore, the CASPTn method is usually used in conjunction with the Multi-configurational self-consistent field method (MCSCF) to avoid near-degeneracy correlation effe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hartree–Fock Method
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact ''N''-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of ''N'' spin-orbitals. By invoking the variational method, one can derive a set of ''N''-coupled equations for the ''N'' spin orbitals. A solution of these equations yields the Hartree–Fock wave function and energy of the system. Especially in the older literature, the Hartree–Fock method is also called the self-consistent field method (SCF). In deriving what is now called the Hartree equation as an approximate solution of the Schrödinger equation, Hartree required the final field as computed from the charge distribution to be "s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Complete Active Space
In quantum chemistry, a complete active space is a type of classification of molecular orbitals. Spatial orbitals are classified as belonging to three classes: * ''core'', always hold two electrons * ''active'', partially occupied orbitals * ''virtual'', always hold zero electrons This classification allows one to develop a set of Slater determinants for the description of the wavefunction as a linear combination of these determinants. Based on the freedom left for the occupation in the active orbitals, a certain number of electrons are allowed to populate all the active orbitals in appropriate combinations, developing a finite-size space of determinants. The resulting wavefunction is of multireference nature, and is blessed by additional properties if compared to other selection schemes. The active classification can theoretically be extended to all the molecular orbitals, to obtain a full CI treatment. In practice, this choice is limited, due to the high computational cost ne ... [...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 Molecule, molecules, Material, 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 function, 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 (physics), quantization of energy on a molecular scale can be obtained. Common metho ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Bond
A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules and crystals. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force and hydrogen bonding. Strong chemical bonding arises from the sharing or transfer of electrons between the participating atoms. Since opposite electric charges attract, the negatively charged electrons surrounding the nucleus and the positively charged protons within a nucleus attract each other. An electron positioned between two nuclei will be attracted to both of them, and the nuclei will be attracted toward electrons in this position. This attraction constitu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Yakov Frenkel
__NOTOC__ Yakov Il'ich Frenkel (russian: Яков Ильич Френкель; 10 February 1894 – 23 January 1952) was a Soviet physicist renowned for his works in the field of condensed matter physics. He is also known as Jacov Frenkel, frequently using the name J. Frenkel in publications in English. Early years He was born to a Jewish family in Rostov on Don, in the Don Host Oblast of the Russian Empire on 10 February 1894. His father was involved in revolutionary activities and spent some time in internal exile to Siberia; after the danger of pogroms started looming in 1905, the family spent some time in Switzerland, where Yakov Frenkel began his education. In 1912, while studying in the Karl May Gymnasium in St. Petersburg, he completed his first physics work on the earth's magnetic field and atmospheric electricity. This work attracted Abram Ioffe's attention and later led to collaboration with him. He considered moving to the USA (which he visited in the summer of 1913, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Vladimir Fock
Vladimir Aleksandrovich Fock (or Fok; russian: Влади́мир Алекса́ндрович Фок) (December 22, 1898 – December 27, 1974) was a Soviet Union, Soviet physicist, who did foundational work on quantum mechanics and quantum electrodynamics. Biography He was born in St. Petersburg, Russia. In 1922 he graduated from Saint Petersburg State University, Petrograd University, then continued postgraduate studies there. He became a professor there in 1932. In 1919–1923 and 1928–1941 he collaborated with the Vavilov State Optical Institute, in 1924–1936 with the Leningrad Institute of Physics and Technology, in 1934–1941 and 1944–1953 with the Lebedev Physical Institute. Scientific work His primary scientific contribution lies in the development of quantum physics and the theory of gravitation, although he also contributed significantly to the fields of mechanics, theoretical optics, physics of continuous media. In 1926, he de ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Douglas Hartree
Douglas Rayner Hartree (27 March 1897 – 12 February 1958) was an English mathematician and physicist most famous for the development of numerical analysis and its application to the Hartree–Fock equations of atomic physics and the construction of a differential analyser using Meccano. Early life and education Douglas Hartree was born in Cambridge, England. His father, William, was a lecturer in engineering at the University of Cambridge and his mother, Eva Rayner, was president of the National Council of Women of Great Britain and first woman to be mayor of the city of Cambridge. One of his great-grandfathers was Samuel Smiles; another was the marine engineer William Hartree, partner of John Penn. Douglas Hartree was the oldest of three sons that survived infancy. A brother and sister died in infancy when he was still a child, but his two brothers would later also die. Hartree's 7-year-old brother John Edwin died when Hartree was 17, and Hartree's 22-year-old brot ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Charlotte Froese Fischer
Charlotte Froese Fischer (born 1929) is a Canadian-American applied mathematician and computer scientist noted for the development and implementation of the Multi-Configurational Hartree–Fock (MCHF) approach to atomic-structure calculations and its application to the description of atomic structure and spectra. The experimental discovery of the negative ion of calcium was motivated by her theoretical prediction of its existence. This was the first known anion of a Group 2 element. Its discovery was cited in Froese Fischer's election to Fellow of the American Physical Society. Early life Charlotte Froese was born on September 21, 1929, in the village of Stara Mykolaivka (formerly Pravdivka, and Nikolayevka), in the Donetsk region, in the present-day Ukraine, to parents of Mennonite descent. Her parents immigrated to Germany in 1929 on the last train allowed to cross the border before its closure by Soviet authorities. After a few months in a refugee camp, her family was all ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nitric Oxide
Nitric oxide (nitrogen oxide or nitrogen monoxide) is a colorless gas with the formula . It is one of the principal oxides of nitrogen. Nitric oxide is a free radical: it has an unpaired electron, which is sometimes denoted by a dot in its chemical formula In chemistry, a chemical formula is a way of presenting information about the chemical proportions of atoms that constitute a particular chemical compound or molecule, using chemical element symbols, numbers, and sometimes also other symbols, ... (•N=O or •NO). Nitric oxide is also a heteronuclear diatomic molecule, a class of molecules whose study spawned early modern molecular orbital theory, theories of chemical bonding. An important Reaction intermediate, intermediate in chemical industry, industrial chemistry, nitric oxide forms in combustion systems and can be generated by lightning in thunderstorms. In mammals, including humans, nitric oxide is a signaling molecule in many physiological and pathological pro ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Charles Coulson
Charles Alfred Coulson (13 December 1910 – 7 January 1974) was a British applied mathematician and theoretical chemist. Coulson's major scientific work was as a pioneer of the application of the quantum theory of valency to problems of molecular structure, dynamics and reactivity. He was also a Methodist lay preacher, served on the World Council of Churches from 1962 to 1968, and was chairman of Oxfam from 1965 to 1971. Early life The parents of Charles Coulson and his younger twin brother John Metcalfe Coulson were educators who hailed from the Midlands. The twins were born when their father, Alfred, was principal of Dudley Technical College and superintendent of the Methodist Sunday School, and their mother Annie Sincere Hancock was Headmistress of Tipton Elementary School, close by. Coulson's parents maintained a religious Methodist home. When the Coulson brothers were 10, their father was appointed Superintendent of Technical Colleges for the South-West of England, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Molecular Spectroscopy
''Journal of Molecular Spectroscopy'' is a peer-reviewed scientific journal that deals with experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. Indexing and abstracting According to the ''Journal Citation Reports'', the journal has a 2020 impact factor of 1.507. The journal in indexing in the following bibliographic databases: * AGRICOLA * Chemical Abstracts * Current Contents/Physics, Chemical, & Earth Sciences * Research Alert * Science Abstracts * Science Citation Index * Biological Abstracts * Scopus Scopus is Elsevier's abstract and citation database launched in 2004. Scopus covers nearly 36,377 titles (22,794 active titles and 13,583 inactive titles) from approximately 11,678 publishers, of which 34,346 are peer-reviewed journals in top-l ... References External links * {{Official website, https://www.journals.elsevier.com/journal-of-molecular-spectroscopy/ Optics journals ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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