Semi-empirical quantum chemistry methodSemi-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.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Ab initioAb initio (ˌæb_ᵻˈnɪʃioʊ ) is a Latin term meaning "from the beginning" and is derived from the Latin ab ("from") + initio, ablative singular of initium ("beginning"). Circa 1600, from Latin, literally "from the beginning", from ablative case of initium "entrance", "beginning", related to verb inire "to go into", "enter upon", "begin". Ab initio (abbreviation: ab init.) is used in several contexts, including the following: In law, ab initio refers to something being the case from the start or from the instant of the act rather than from when the court declared it so.
HeliumHelium (from helios) is a chemical element with the symbol He and atomic number 2. It is a colorless, odorless, tasteless, non-toxic, inert, monatomic gas and the first in the noble gas group in the periodic table. Its boiling point is the lowest among all the elements, and it does not have a melting point at standard pressure. It is the second-lightest and second most abundant element in the observable universe, after hydrogen. It is present at about 24% of the total elemental mass, which is more than 12 times the mass of all the heavier elements combined.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Neutron radiationNeutron radiation is a form of ionizing radiation that presents as free neutrons. Typical phenomena are nuclear fission or nuclear fusion causing the release of free neutrons, which then react with nuclei of other atoms to form new nuclides—which, in turn, may trigger further neutron radiation. Free neutrons are unstable, decaying into a proton, an electron, plus an electron antineutrino. Free neutrons have a mean lifetime of 887 seconds (14 minutes, 47 seconds). Neutron radiation is distinct from alpha, beta and gamma radiation.
Globular clusterA globular cluster is a spheroidal conglomeration of stars. Globular clusters are bound together by gravity, with a higher concentration of stars towards their centers. They can contain anywhere from tens of thousands to many millions of member stars. Their name is derived from Latin globulus (small sphere). Globular clusters are occasionally known simply as "globulars". Although one globular cluster, Omega Centauri, was observed in antiquity and long thought to be a star, recognition of the clusters' true nature came with the advent of telescopes in the 17th century.
Liquid heliumLiquid helium is a physical state of helium at very low temperatures at standard atmospheric pressures. Liquid helium may show superfluidity. At standard pressure, the chemical element helium exists in a liquid form only at the extremely low temperature of . Its boiling point and critical point depend on which isotope of helium is present: the common isotope helium-4 or the rare isotope helium-3. These are the only two stable isotopes of helium. See the table below for the values of these physical quantities.
Mass numberThe mass number (symbol A, from the German word: Atomgewicht, "atomic weight"), also called atomic mass number or nucleon number, is the total number of protons and neutrons (together known as nucleons) in an atomic nucleus. It is approximately equal to the atomic (also known as isotopic) mass of the atom expressed in atomic mass units. Since protons and neutrons are both baryons, the mass number A is identical with the baryon number B of the nucleus (and also of the whole atom or ion).
Atomic numberThe atomic number or nuclear charge number (symbol Z) of a chemical element is the charge number of an atomic nucleus. For ordinary nuclei composed of protons and neutrons, this is equal to the proton number (np) or the number of protons found in the nucleus of every atom of that element. The atomic number can be used to uniquely identify ordinary chemical elements. In an ordinary uncharged atom, the atomic number is also equal to the number of electrons.
Periodic tableThe periodic table, also known as the periodic table of the elements, arranges the chemical elements into rows ("periods") and columns ("groups"). It is an organizing icon of chemistry and is widely used in physics and other sciences. It is a depiction of the periodic law, which says 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.
Noble gasThe noble gases (historically also the inert gases; sometimes referred to as aerogens) make up a class of chemical elements with similar properties; under standard conditions, they are all odorless, colorless, monatomic gases with very low chemical reactivity. The six naturally occurring noble gases are helium (He), neon (Ne), argon (Ar), krypton (Kr), xenon (Xe), and the radioactive radon (Rn). Oganesson (Og) is a synthetically produced highly radioactive element.
IronIron is a chemical element with the symbol Fe () and atomic number 26. It is a metal that belongs to the first transition series and group 8 of the periodic table. It is, by mass, the most common element on Earth, just ahead of oxygen (32.1% and 30.1%, respectively), forming much of Earth's outer and inner core. It is the fourth most common element in the Earth's crust, being mainly deposited by meteorites in its metallic state, with its ores also being found there.
Bond-dissociation energyThe bond-dissociation energy (BDE, D0, or DH°) is one measure of the strength of a chemical bond . It can be defined as the standard enthalpy change when is cleaved by homolysis to give fragments A and B, which are usually radical species. The enthalpy change is temperature-dependent, and the bond-dissociation energy is often defined to be the enthalpy change of the homolysis at 0 K (absolute zero), although the enthalpy change at 298 K (standard conditions) is also a frequently encountered parameter.
Star clusterStar clusters are large groups of stars held together by self-gravitation. Two main types of star clusters can be distinguished: globular clusters are tight groups of ten thousand to millions of old stars which are gravitationally bound, while open clusters are more loosely clustered groups of stars, generally containing fewer than a few hundred members, and are often very young.
MetalA metal (from Ancient Greek μέταλλον métallon 'mine, quarry, metal') is a material that, when freshly prepared, polished, or fractured, shows a lustrous appearance, and conducts electricity and heat relatively well. Metals are typically ductile (can be drawn into wires) and malleable (they can be hammered into thin sheets). These properties are the result of the metallic bond between the atoms or molecules of the metal. A metal may be a chemical element such as iron; an alloy such as stainless steel; or a molecular compound such as polymeric sulfur nitride.
Atomic diffusionIn chemical physics, atomic diffusion is a diffusion process whereby the random, thermally-activated movement of atoms in a solid results in the net transport of atoms. For example, helium atoms inside a balloon can diffuse through the wall of the balloon and escape, resulting in the balloon slowly deflating. Other air molecules (e.g. oxygen, nitrogen) have lower mobilities and thus diffuse more slowly through the balloon wall.
