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.
Auger electron spectroscopy is a common analytical technique used specifically in the study of surfaces and, more generally, in the area of materials science. It is a form of electron spectroscopy that relies on the Auger effect, based on the analysis of energetic electrons emitted from an excited atom after a series of internal relaxation events. The Auger effect was discovered independently by both Lise Meitner and Pierre Auger in the 1920s. Though the discovery was made by Meitner and initially reported in the journal Zeitschrift für Physik in 1922, Auger is credited with the discovery in most of the scientific community. Until the early 1950s Auger transitions were considered nuisance effects by spectroscopists, not containing much relevant material information, but studied so as to explain anomalies in X-ray spectroscopy data. Since 1953 however, AES has become a practical and straightforward characterization technique for probing chemical and compositional surface environments and has found applications in metallurgy, gas-phase chemistry, and throughout the microelectronics industry.
In particle physics, bremsstrahlung is electromagnetic radiation produced by the deceleration of a charged particle when deflected by another charged particle, typically an electron by an atomic nucleus. The moving particle loses kinetic energy, which is converted into radiation, thus satisfying the law of conservation of energy. The term is also used to refer to the process of producing the radiation. Bremsstrahlung has a continuous spectrum, which becomes more intense and whose peak intensity shifts toward higher frequencies as the change of the energy of the decelerated particles increases.
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.
Atomic force microscopy (AFM) or scanning force microscopy (SFM) is a very-high-resolution type of scanning probe microscopy (SPM), with demonstrated resolution on the order of fractions of a nanometer, more than 1000 times better than the optical diffraction limit.
Matter waves are a central part of the theory of quantum mechanics, being half of wave–particle duality. At all scales where measurements have been practical, matter exhibits wave-like behavior. For example, a beam of electrons can be diffracted just like a beam of light or a water wave.
Coherence expresses the potential for two waves to interfere. Two monochromatic beams from a single source always interfere. Wave sources are not strictly monochromatic: they may be partly coherent. Beams from different sources are mutually incoherent.
The Michelson interferometer is a common configuration for optical interferometry and was invented by the 19/20th-century American physicist Albert Abraham Michelson. Using a beam splitter, a light source is split into two arms. Each of those light beams is reflected back toward the beamsplitter which then combines their amplitudes using the superposition principle. The resulting interference pattern that is not directed back toward the source is typically directed to some type of photoelectric detector or camera. For different applications of the interferometer, the two light paths can be with different lengths or incorporate optical elements or even materials under test.
The Compton wavelength is a quantum mechanical property of a particle, defined as the wavelength of a photon whose energy is the same as the rest energy of that particle. It was introduced by Arthur Compton in 1923 in his explanation of the scattering of photons by electrons.
A scanning transmission electron microscope (STEM) is a type of transmission electron microscope (TEM). Pronunciation is [stɛm] or [ɛsti:i:ɛm]. As with a conventional transmission electron microscope (CTEM), images are formed by electrons passing through a sufficiently thin specimen. However, unlike CTEM, in STEM the electron beam is focused to a fine spot which is then scanned over the sample in a raster illumination system constructed so that the sample is illuminated at each point with the beam parallel to the optical axis. The rastering of the beam across the sample makes STEM suitable for analytical techniques such as Z-contrast annular dark-field imaging, and spectroscopic mapping by energy dispersive X-ray (EDX) spectroscopy, or electron energy loss spectroscopy (EELS). These signals can be obtained simultaneously, allowing direct correlation of images and spectroscopic data.
Fluorescence correlation spectroscopy (FCS) is a statistical analysis, via time correlation, of stationary fluctuations of the fluorescence intensity. Its theoretical underpinning originated from L. Onsager's regression hypothesis. The analysis provides kinetic parameters of the physical processes underlying the fluctuations. One of the interesting applications of this is an analysis of the concentration fluctuations of fluorescent particles (molecules) in solution. In this application, the fluorescence emitted from a very tiny space in solution containing a small number of fluorescent particles (molecules) is observed. The fluorescence intensity is fluctuating due to Brownian motion of the particles. In other words, the number of the particles in the sub-space defined by the optical system is randomly changing around the average number. The analysis gives the average number of fluorescent particles and average diffusion time, when the particle is passing through the space. Eventually, both the concentration and size of the particle (molecule) are determined. Both parameters are important in biochemical research, biophysics, and chemistry.
Photodissociation, photolysis, photodecomposition, or photofragmentation is a chemical reaction in which molecules of a chemical compound are broken down by absorption of light or photons. It is defined as the interaction of one or more photons with one target molecule that dissociates into two fragments.
Ultrafast laser spectroscopy is a category of spectroscopic techniques using ultrashort pulse lasers for the study of dynamics on extremely short time scales. Different methods are used to examine the dynamics of charge carriers, atoms, and molecules. Many different procedures have been developed spanning different time scales and photon energy ranges; some common methods are listed below.
High-resolution transmission electron microscopy is an imaging mode of specialized transmission electron microscopes that allows for direct imaging of the atomic structure of samples. It is a powerful tool to study properties of materials on the atomic scale, such as semiconductors, metals, nanoparticles and sp2-bonded carbon. While this term is often also used to refer to high resolution scanning transmission electron microscopy, mostly in high angle annular dark field mode, this article describes mainly the imaging of an object by recording the two-dimensional spatial wave amplitude distribution in the image plane, similar to a "classic" light microscope. For disambiguation, the technique is also often referred to as phase contrast transmission electron microscopy, although this term is less appropriate. At present, the highest point resolution realised in high resolution transmission electron microscopy is around 0.5 ångströms (0.050 nm). At these small scales, individual atoms of a crystal and defects can be resolved. For 3-dimensional crystals, it is necessary to combine several views, taken from different angles, into a 3D map. This technique is called electron tomography.
Second-harmonic generation (SHG), also known as frequency doubling, is the lowest-order wave-wave nonlinear interaction that occurs in various systems, including optical, radio, atmospheric, and magnetohydrodynamic systems. As a prototype behavior of waves, SHG is widely used, for example, in doubling laser frequencies. SHG was initially discovered as a nonlinear optical process in which two photons with the same frequency interact with a nonlinear material, are "combined", and generate a new photon with twice the energy of the initial photons, that conserves the coherence of the excitation. It is a special case of sum-frequency generation (2 photons), and more generally of harmonic generation.
High-harmonic generation (HHG) is a non-linear process during which a target is illuminated by an intense laser pulse. Under such conditions, the sample will emit the high harmonics of the generation beam. Due to the coherent nature of the process, high-harmonics generation is a prerequisite of attosecond physics.
Self-focusing is a non-linear optical process induced by the change in refractive index of materials exposed to intense electromagnetic radiation. A medium whose refractive index increases with the electric field intensity acts as a focusing lens for an electromagnetic wave characterized by an initial transverse intensity gradient, as in a laser beam. The peak intensity of the self-focused region keeps increasing as the wave travels through the medium, until defocusing effects or medium damage interrupt this process. Self-focusing of light was discovered by Gurgen Askaryan.
The European X-Ray Free-Electron Laser Facility is an X-ray research laser facility commissioned during 2017. The first laser pulses were produced in May 2017 and the facility started user operation in September 2017. The international project with twelve participating countries; nine shareholders at the time of commissioning, later joined by three other partners, is located in the German federal states of Hamburg and Schleswig-Holstein. A free-electron laser generates high-intensity electromagnetic radiation by accelerating electrons to relativistic speeds and directing them through special magnetic structures. The European XFEL is constructed such that the electrons produce X-ray light in synchronisation, resulting in high-intensity X-ray pulses with the properties of laser light and at intensities much brighter than those produced by conventional synchrotron light sources.
Dynamical mean-field theory (DMFT) is a method to determine the electronic structure of strongly correlated materials. In such materials, the approximation of independent electrons, which is used in density functional theory and usual band structure calculations, breaks down. Dynamical mean-field theory, a non-perturbative treatment of local interactions between electrons, bridges the gap between the nearly free electron gas limit and the atomic limit of condensed-matter physics.
In computational chemistry, natural resonance theory (NRT) is an iterative, variational functional embedded into the natural bond orbital (NBO) program, commonly run in Gaussian, GAMESS, ORCA, Ampac and other software packages. NRT was developed in 1997 by Frank A. Weinhold and Eric D. Glendening, chemistry professors at University of Wisconsin-Madison and Indiana State University, respectively. Given a list of NBOs for an idealized natural Lewis structure, the NRT functional creates a list of Lewis resonance structures and calculates the resonance weights of each contributing resonance structure. Structural and chemical properties, such as bond order, valency, and bond polarity, may be calculated from resonance weights. Specifically, bond orders may be divided into their covalent and ionic contributions, while valency is the sum of bond orders of a given atom. This aims to provide quantitative results that agree with qualitative notions of chemical resonance. In contrast to the "wavefunction resonance theory" (i.e., the superposition of wavefunctions), NRT uses the density matrix resonance theory, performing a superposition of density matrices to realize resonance. NRT has applications in ab initio calculations, including calculating the bond orders of intra- and intermolecular interactions and the resonance weights of radical isomers.
