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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.
Linus Carl Pauling 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. 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.
In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter.
In geometry, the truncated tetrahedron is an Archimedean solid. It has 4 regular hexagonal faces, 4 equilateral triangle faces, 12 vertices and 18 edges. It can be constructed by truncating all 4 vertices of a regular tetrahedron at one third of the original edge length.
Ice Ih is the hexagonal crystal form of ordinary ice, or frozen water. Virtually all ice in the biosphere is ice Ih, with the exception only of a small amount of ice Ic that is occasionally present in the upper atmosphere. Ice Ih exhibits many peculiar properties that are relevant to the existence of life and regulation of global climate. For a description of these properties, see Ice, which deals primarily with ice Ih.
An intermetallic is a type of metallic alloy that forms an ordered solid-state compound between two or more metallic elements. Intermetallics are generally hard and brittle, with good high-temperature mechanical properties. They can be classified as stoichiometric or nonstoichiometic intermetallic compounds.
Pauling's rules are five rules published by Linus Pauling in 1929 for predicting and rationalizing the crystal structures of ionic compounds.
Dan Shechtman is the Philip Tobias Professor of Materials Science at the Technion – Israel Institute of Technology, an Associate of the US Department of Energy's Ames National Laboratory, and Professor of Materials Science at Iowa State University. On April 8, 1982, while on sabbatical at the U.S. National Bureau of Standards in Washington, D.C., Shechtman discovered the icosahedral phase, which opened the new field of quasiperiodic crystals.
Magnesium aluminide is an intermetallic compound of magnesium and aluminium. Common phases (molecular structures) include the beta phase (Mg2Al3) and the gamma phase (Mg17Al12), which both have cubic crystal structures. Magnesium aluminides are important constituents of 5XXX aluminium alloys (aluminium-magnesium) and magnesium-aluminium alloys, determining many of their engineering properties. Due to the advantage of low density and being strong, magnesium aluminide is important for aircraft engines. MgAl has also been investigated for use as a reactant to produce metal hydrides in hydrogen storage technology. Like many intermetallics, MgAl compounds often have unusual stoichiometries with large and complex unit cells.
Complex metallic alloys (CMAs) or complex intermetallics (CIMs) are intermetallic compounds characterized by the following structural features:
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- the presence of well-defined atom clusters, frequently of icosahedral point group symmetry,
- the occurrence of inherent disorder in the ideal structure.
A crystallographic database is a database specifically designed to store information about the structure of molecules and crystals. Crystals are solids having, in all three dimensions of space, a regularly repeating arrangement of atoms, ions, or molecules. They are characterized by symmetry, morphology, and directionally dependent physical properties. A crystal structure describes the arrangement of atoms, ions, or molecules in a crystal.
In statistical mechanics, the ice-type models or six-vertex models are a family of vertex models for crystal lattices with hydrogen bonds. The first such model was introduced by Linus Pauling in 1935 to account for the residual entropy of water ice. Variants have been proposed as models of certain ferroelectric and antiferroelectric crystals.
Laves phases are intermetallic phases that have composition AB2 and are named for Fritz Laves who first described them. The phases are classified on the basis of geometry alone. While the problem of packing spheres of equal size has been well-studied since Gauss, Laves phases are the result of his investigations into packing spheres of two sizes. Laves phases fall into three Strukturbericht types: cubic MgCu2 (C15), hexagonal MgZn2 (C14), and hexagonal MgNi2 (C36). The latter two classes are unique forms of the hexagonal arrangement, but share the same basic structure. In general, the A atoms are ordered as in diamond, hexagonal diamond, or a related structure, and the B atoms form tetrahedra around the A atoms for the AB2 structure.
In chemistry, ice rules are basic principles that govern arrangement of atoms in water ice. They are also known as Bernal–Fowler rules, after British physicists John Desmond Bernal and Ralph H. Fowler who first described them in 1933.
Cr23C6 is the prototypical compound of a common crystal structure, discovered in 1933 as part of the chromium-carbon binary phase diagram. Over 85 known compounds adopt this structure type, which can be described as a NaCl-like packing of chromium cubes and cuboctahedra.
Topologically close pack (TCP) phases, also known as Frank-Kasper (FK) phases, are one of the largest groups of intermetallic compounds, known for their complex crystallographic structure and physical properties. Owing to their combination of periodic and aperiodic structure, some TCP phases belong to the class of quasicrystals. Applications of TCP phases as high-temperature structural and superconducting materials have been highlighted; however, they have not yet been sufficiently investigated for details of their physical properties. Also, their complex and often non-stoichiometric structure makes them good subjects for theoretical calculations.
Pauling's principle of electroneutrality states that each atom in a stable substance has a charge close to zero. It was formulated by Linus Pauling in 1948 and later revised. The principle has been used to predict which of a set of molecular resonance structures would be the most significant, to explain the stability of inorganic complexes and to explain the existence of π-bonding in compounds and polyatomic anions containing silicon, phosphorus or sulfur bonded to oxygen; it is still invoked in the context of coordination complexes. However, modern computational techniques indicate many stable compounds have a greater charge distribution than the principle predicts.
In geometry and crystallography, the Laves graph is an infinite and highly symmetric system of points and line segments in three-dimensional Euclidean space, forming a periodic graph. Three equal-length segments meet at 120° angles at each point, and all cycles use ten or more segments. It is the shortest possible triply periodic graph, relative to the volume of its fundamental domain. One arrangement of the Laves graph uses one out of every eight of the points in the integer lattice as its points, and connects all pairs of these points that are nearest neighbors, at distance . It can also be defined, divorced from its geometry, as an abstract undirected graph, a covering graph of the complete graph on four vertices.
MgCu2 is a binary intermetallic compound of magnesium (Mg) and copper (Cu) adopting cubic crystal structure, more specifically the C15 Laves phase. The space group of MgCu2 is Fd3m with lattice parameter a = 7.04 Å.
Iron monosilicide (FeSi) is an intermetallic compound, a silicide of iron that occurs in nature as the rare mineral naquite. It is a narrow-bandgap semiconductor with a room-temperature electrical resistivity of ca. 10,000 Ohm·cm and unusual magnetic properties at low temperatures. FeSi has a cubic crystal lattice with no inversion center; therefore its magnetic structure is helical, with right-hand and left-handed chiralities.
References
- ↑ B, Friauf, James (20 May 2014). "James Byron Friauf". Smithsonian Institution Archives. Retrieved 18 April 2017.
{{cite web}}: CS1 maint: multiple names: authors list (link) - ↑ Pauling, Linus (October 1965). "Fifty Years of Physical Chemistry in the California Institute of Technology". Annual Review of Physical Chemistry. 16 (1): 1–15. doi: 10.1146/annurev.pc.16.100165.000245 .
- ↑ Cattell, Jaques (1949). American Men of Science: A Biographical Directory (8th ed.). Lancaster, PA: The Science Press. p. 833. Retrieved 15 July 2021.
- ↑ Lalena, John N.; Cleary, David A.; Duparc, Olivier B.M. Hardouin (April 10, 2020). Principles of Inorganic Materials Design. John Wiley & Sons. p. 150. ISBN 9781119486916 . Retrieved 15 July 2021.
- ↑ Pauling, Linus. "Linus Pauling, October 14, 1953". Day by Day. Retrieved 15 July 2021.