Quantum chemistryQuantum 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.
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.
X-ray filterAn X-ray filter is a material placed in front of an X-ray source in order to reduce the intensity of particular wavelengths from its spectrum and selectively alter the distribution of X-ray wavelengths within a given beam. When X-rays hit matter, part of the incoming beam is transmitted through the material and part of it is absorbed by the material. The amount absorbed is dependent on the material's mass absorption coefficient and tends to decrease for incident photons of greater energy.
Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
Electronic correlationElectronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
X-rayX-ray radiation, or, much less commonly, X-radiation, is a penetrating form of high-energy electromagnetic radiation. Most X-rays have a wavelength ranging from 10 nanometers to 10 picometers, corresponding to frequencies in the range 30 petahertz to 30 exahertz (3e16Hz to 3e19Hz) and energies in the range 124 keV to 145 eV, respectively. X-ray wavelengths are shorter than those of UV rays and typically longer than those of gamma rays.
Bethe ansatzIn physics, the Bethe ansatz is an ansatz for finding the exact wavefunctions of certain quantum many-body models, most commonly for one-dimensional lattice models. It was first used by Hans Bethe in 1931 to find the exact eigenvalues and eigenvectors of the one-dimensional antiferromagnetic isotropic (XXX) Heisenberg model. Since then the method has been extended to other spin chains and statistical lattice models. "Bethe ansatz problems" were one of the topics featuring in the "To learn" section of Richard Feynman's blackboard at the time of his death.
Hybrid vehicleA hybrid vehicle is one that uses two or more distinct types of power, such as submarines that use diesel when surfaced and batteries when submerged. Other means to store energy include pressurized fluid in hydraulic hybrids. Hybrid powertrains are designed to switch from one power source to another to maximize both fuel efficiency and energy efficiency. In hybrid electric vehicles, for instance, the electric motor is more efficient at producing torque, or turning power, while the combustion engine is better for maintaining high speed.
X-ray fluorescenceX-ray fluorescence (XRF) is the emission of characteristic "secondary" (or fluorescent) X-rays from a material that has been excited by being bombarded with high-energy X-rays or gamma rays. The phenomenon is widely used for elemental analysis and chemical analysis, particularly in the investigation of metals, glass, ceramics and building materials, and for research in geochemistry, forensic science, archaeology and art objects such as paintings.
Cross section (physics)In physics, the cross section is a measure of the probability that a specific process will take place when some kind of radiant excitation (e.g. a particle beam, sound wave, light, or an X-ray) intersects a localized phenomenon (e.g. a particle or density fluctuation). For example, the Rutherford cross-section is a measure of probability that an alpha particle will be deflected by a given angle during an interaction with an atomic nucleus. Cross section is typically denoted σ (sigma) and is expressed in units of area, more specifically in barns.
