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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] |
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 resolve 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 cel ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Semi-empirical Quantum Chemistry Method
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'' results. Type of simplifications used Semi-empirical methods follow what are often called empirical methods where the two-electron ... [...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 b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Erich Hückel
Erich Armand Arthur Joseph Hückel (August 9, 1896, Berlin – February 16, 1980, Marburg) was a German physicist and physical chemist. He is known for two major contributions: *The Debye–Hückel theory of electrolytic solutions *The Hückel method of approximate molecular orbital (MO) calculations on π electron systems. Hückel was born in the Charlottenburg suburb of Berlin. He studied physics and mathematics from 1914 to 1921 at the University of Göttingen. On receiving his doctorate, he became an assistant at Göttingen, but soon became an assistant to Peter Debye at Zürich. It was there that he and Debye developed their theory (the Debye–Hückel theory, in 1923) of electrolytic solutions, elucidating the behavior of strong electrolytes by considering interionic forces, in order to account for their electrical conductivity and their thermodynamic activity coefficients. After spending 1928 and 1929 in England and Denmark, working briefly with Niels Bohr, Hück ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Linus Pauling
Linus Carl Pauling (; February 28, 1901August 19, 1994) was an American chemist, biochemist, chemical engineer, peace activist, author, and educator. He published more than 1,200 papers and books, of which about 850 dealt with scientific topics. ''New Scientist'' called him one of the 20 greatest scientists of all time, and as of 2000, he was rated the 16th most important scientist in history. For his scientific work, Pauling was awarded the Nobel Prize in Chemistry in 1954. For his peace activism, he was awarded the Nobel Peace Prize in 1962. He is one of five people to have won more than one Nobel Prize (the others being Marie Curie, John Bardeen, Frederick Sanger and Karl Barry Sharpless). Of these, he is the only person to have been awarded two unshared Nobel Prizes, and one of two people to be awarded Nobel Prizes in different fields, the other being Marie Curie. Pauling was one of the founders of the fields of quantum chemistry and molecular biology. His contributions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Max Born
Max Born (; 11 December 1882 – 5 January 1970) was a German physicist and mathematician who was instrumental in the development of quantum mechanics. He also made contributions to solid-state physics and optics and supervised the work of a number of notable physicists in the 1920s and 1930s. Born won the 1954 Nobel Prize in Physics for his "fundamental research in quantum mechanics, especially in the statistical interpretation of the wave function". Born entered the University of Göttingen in 1904, where he met the three renowned mathematicians Felix Klein, David Hilbert, and Hermann Minkowski. He wrote his PhD thesis on the subject of "Stability of Elastica in a Plane and Space", winning the university's Philosophy Faculty Prize. In 1905, he began researching special relativity with Minkowski, and subsequently wrote his habilitation thesis on the Thomson model of the atom. A chance meeting with Fritz Haber in Berlin in 1918 led to discussion of how an ionic compound is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Robert S
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'' ( non, Hróðr) "fame, glory, honour, praise, renown" and '' berht'' "bright, light, shining"). It is the second most frequently used given name of ancient Germanic origin. It is also in use as a surname. Another commonly used form of the name is Rupert. After becoming widely used in Continental Europe it 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 English, German, Dutch, Norwegian, Swedish, Scots, Danish, and Icelandic. It ca ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fritz London
Fritz Wolfgang London (March 7, 1900 – March 30, 1954) was a German 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, Germany (now Wrocław, Poland) as the son of Franz London (1863-1917). Being a Jew, London lost his position at the University of Berlin after Hitler's Nazi Party passed the 1933 racial laws. He took visiting positions in England and France, and emigrated to the United States in 1939, of which he became a naturalized citizen in 1945. Later in his life, London was a professor at Duke Un ... [...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 ass ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Schrödinger Equation
The Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. It is a key result in quantum mechanics, and its discovery was a significant landmark in the development of the subject. The equation is named after Erwin Schrödinger, 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 a wave function, the quantum-mechanical characterization of an isolated physical system. The equation can be derived from the fact that the time-evolution operator must be unitary, and must therefore be generated ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Structure
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. Electronic structure problems arise from the Born–Oppenheimer approximation. Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system. Except for a small number of simple problems such as hydrogen-like atoms, the solution of electronic structure problems require modern computers. Electronic structure problem is routinely solved with quantum chemistry computer programs. Electronic structure calculations rank among the most computationally intensive tasks in all scientific calculations. For this reason, quantum chemistry calcu ... [...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 pert ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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