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SINDO
SINDO is one of many semi-empirical quantum chemistry methods. It stands for symmetric orthogonalised INDO and was developed by K. Jug and coworkers. Like MINDO, it is a development of the INDO method. The main development is the inclusion of d orbitals for atoms of the second row of the periodic table The periodic table, also known as the periodic table of the elements, is an ordered arrangement of the chemical elements into rows (" periods") and columns (" groups"). It is an icon of chemistry and is widely used in physics and other s .... It performs better for hypervalent compounds than other semiempirical methods.K. Jug and J. Schulz, Journal of Computational Chemistry, 9, 40, (1988) References Semiempirical quantum chemistry methods {{quantum-chemistry-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
Semi-empirical Quantum Chemistry Methods
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted. In order to correct for this loss, semi-empirical methods are parametrized, that is their results are fitted by a set of parameters, normally in such a way as to produce results that best agree with experimental data, but sometimes to agree with Ab initio quantum chemistry methods, ''ab initio'' results. Type of simplifications used Semi-empirical methods follow what are often called empiric ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
INDO
INDO stands for Intermediate Neglect of Differential Overlap. It is a semi-empirical quantum chemistry method that is a development of the complete neglect of differential overlap (CNDO/2) method introduced by John Pople. Like CNDO/2 it uses zero-differential overlap for the two-electron integrals but not for integrals that are over orbitals centered on the same atom. The method is now rarely used in its original form with some exceptions but it is the basis for several other methods, such as MINDO, ZINDO and SINDO. See also *Computational chemistry Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ... References Semiempirical quantum chemistry methods {{quantum-chemistry-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
Theoretical Chemistry Accounts
''Theoretical Chemistry Accounts: Theory, Computation, and Modeling'' is a peer-reviewed scientific journal publishing original (primary) research and review articles in theoretical chemistry, physical chemistry, quantum chemistry, and computational chemistry. It was founded in 1962 as ''Theoretica Chimica Acta'' and was given its present name in 1998. The publisher is Springer Berlin Heidelberg. The impact factor of this journal is 2.233 (2014). The editor-in-chief is the team of Carlo Adamo and Ilaria Ciofini, the associate editor is Weitao Yang, and the chief advisory editor is Donald G. Truhlar. As ''Theoretica Chimica Acta'' the journal had the unusual policy of requiring that all articles had an abstract written in English, German, and French. Articles could be written in any of these languages or, very unusually for a modern science journal, in Latin. Only three articles were ever written in Latin. They were "Modus Computandi Eigenvectores et Eigenaestimationes e Matrice Den ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
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] [Amazon] |
MINDO
MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Intermediate Neglect of Differential Overlap ( INDO) method of John Pople. It was developed by the group of Michael Dewar and was the original method in the MOPAC program. The method should actually be referred to as MINDO/3. It was later replaced by the MNDO MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. ... method, which in turn was replaced by the PM3 and AM1 methods. References * Semiempirical quantum chemistry methods {{quantum-chemistry-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
Periodic Table
The periodic table, also known as the periodic table of the elements, is an ordered arrangement of the chemical elements into rows (" periods") and columns (" groups"). It is an icon of chemistry and is widely used in physics and other sciences. It is a depiction of the periodic law, which states that when the elements are arranged in order of their atomic numbers an approximate recurrence of their properties is evident. The table is divided into four roughly rectangular areas called blocks. Elements in the same group tend to show similar chemical characteristics. Vertical, horizontal and diagonal trends characterize the periodic table. Metallic character increases going down a group and from right to left across a period. Nonmetallic character increases going from the bottom left of the periodic table to the top right. The first periodic table to become generally accepted was that of the Russian chemist Dmitri Mendeleev in 1869; he formulated the periodic law as ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
Hypervalent Molecule
In chemistry, a hypervalent molecule (the phenomenon is sometimes colloquially known as expanded octet) is a molecule that contains one or more main group elements apparently bearing more than eight electrons in their valence shells. Phosphorus pentachloride (), sulfur hexafluoride (), chlorine trifluoride (), the chlorite () ion in chlorous acid and the triiodide () ion are examples of hypervalent molecules. Definitions and nomenclature Hypervalent molecules were first formally defined by Jeremy I. Musher in 1969 as molecules having central atoms of group 15–18 in any valence other than the lowest (i.e. 3, 2, 1, 0 for Groups 15, 16, 17, 18 respectively, based on the octet rule). Several specific classes of hypervalent molecules exist: * Hypervalent iodine compounds are useful reagents in organic chemistry (e.g. Dess–Martin periodinane) * Tetra-, penta- and hexavalent phosphorus, silicon, and sulfur compounds (e.g. PCl5, PF5, SF6, sulfuranes and persulfuranes) * Nob ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
Journal Of Computational Chemistry
The ''Journal of Computational Chemistry'' is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics. 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 3.376, ranking it 80th out of 179 journals in the category "Chemistry, Multidisciplinary". References External links * Chemistry journa ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] [Amazon] |
