Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
Attosecond physicsAttosecond physics, also known as attophysics, or more generally attosecond science, is a branch of physics that deals with light-matter interaction phenomena wherein attosecond (10−18 s) photon pulses are used to unravel dynamical processes in matter with unprecedented time resolution. Attosecond science mainly employs pump–probe spectroscopic methods to investigate the physical process of interest.
Molecular orbital diagramA molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular. A fundamental principle of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved may be redistributed among the orbitals.
Molecular orbital theoryIn chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
Valence bond theoryIn chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. It focuses on how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed. In contrast, molecular orbital theory has orbitals that cover the whole molecule. In 1916, G. N. Lewis proposed that a chemical bond forms by the interaction of two shared bonding electrons, with the representation of molecules as Lewis structures.
Bonding molecular orbitalIn theoretical chemistry, the bonding orbital is used in molecular orbital (MO) theory to describe the attractive interactions between the atomic orbitals of two or more atoms in a molecule. In MO theory, electrons are portrayed to move in waves. When more than one of these waves come close together, the in-phase combination of these waves produces an interaction that leads to a species that is greatly stabilized. The result of the waves’ constructive interference causes the density of the electrons to be found within the binding region, creating a stable bond between the two species.
Antibonding molecular orbitalIn theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms. Such an orbital has one or more nodes in the bonding region between the nuclei. The density of the electrons in the orbital is concentrated outside the bonding region and acts to pull one nucleus away from the other and tends to cause mutual repulsion between the two atoms.
Ultrashort pulseIn optics, an ultrashort pulse, also known as an ultrafast event, is an electromagnetic pulse whose time duration is of the order of a picosecond (10−12 second) or less. Such pulses have a broadband optical spectrum, and can be created by mode-locked oscillators. Amplification of ultrashort pulses almost always requires the technique of chirped pulse amplification, in order to avoid damage to the gain medium of the amplifier. They are characterized by a high peak intensity (or more correctly, irradiance) that usually leads to nonlinear interactions in various materials, including air.
Orbital hybridisationIn chemistry, orbital hybridisation (or hybridization) is the concept of mixing atomic orbitals to form new hybrid orbitals (with different energies, shapes, etc., than the component atomic orbitals) suitable for the pairing of electrons to form chemical bonds in valence bond theory. For example, in a carbon atom which forms four single bonds the valence-shell s orbital combines with three valence-shell p orbitals to form four equivalent sp3 mixtures in a tetrahedral arrangement around the carbon to bond to four different atoms.
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.
VSEPR theoryValence shell electron pair repulsion (VSEPR) theory (ˈvɛspər,_vəˈsɛpər , ), is a model used in chemistry to predict the geometry of individual molecules from the number of electron pairs surrounding their central atoms. It is also named the Gillespie-Nyholm theory after its two main developers, Ronald Gillespie and Ronald Nyholm. The premise of VSEPR is that the valence electron pairs surrounding an atom tend to repel each other. The greater the repulsion, the higher in energy (less stable) the molecule is.
Covalent bondA covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding.
Bent's ruleIn chemistry, Bent's rule describes and explains the relationship between the orbital hybridization of central atoms in molecules and the electronegativities of substituents. The rule was stated by Henry A. Bent as follows: Atomic s character concentrates in orbitals directed toward electropositive substituents. The chemical structure of a molecule is intimately related to its properties and reactivity. Valence bond theory proposes that molecular structures are due to covalent bonds between the atoms and that each bond consists of two overlapping and typically hybridised atomic orbitals.
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.
Basis set (chemistry)In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Natural bond orbitalIn quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. The NBOs are one of a sequence of natural localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO). These natural localized sets are intermediate between basis atomic orbitals (AO) and molecular orbitals (MO): Atomic orbital → NAO → NHO → NBO → NLMO → Molecular orbital Natural (localized) orbitals are used in computational chemistry to calculate the distribution of electron density in atoms and in bonds between atoms.
Auger electron spectroscopyAuger electron spectroscopy (AES; pronounced oʒe in French) 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.
Quantum dotQuantum dots (QDs) – also called semiconductor nanocrystals, are semiconductor particles a few nanometres in size, having optical and electronic properties that differ from those of larger particles as a result of quantum mechanics. They are a central topic in nanotechnology and materials science. When the quantum dots are illuminated by UV light, an electron in the quantum dot can be excited to a state of higher energy. In the case of a semiconducting quantum dot, this process corresponds to the transition of an electron from the valence band to the conductance band.
Black holeA black hole is a region of spacetime where gravity is so strong that nothing, including light or other electromagnetic waves, has enough energy to escape it. The theory of general relativity predicts that a sufficiently compact mass can deform spacetime to form a black hole. The boundary of no escape is called the event horizon. Although it has a great effect on the fate and circumstances of an object crossing it, it has no locally detectable features according to general relativity.
AttosecondAn attosecond (symbol as) is a unit of time in the International System of Units (SI) equal to 1×10−18 of a second (one quintillionth of a second). For comparison, an attosecond is to a second what a second is to about 31.71 billion years. The word "attosecond" is formed by the prefix atto and the unit second. Atto- was derived from the Danish word for eighteen (atten). Its symbol is as. An attosecond is equal to 1000 zeptoseconds, or of a femtosecond.
