Schrödinger equationThe Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. The equation is named after Erwin Schrödinger, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics.
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.
Linear molecular geometryThe linear molecular geometry describes the geometry around a central atom bonded to two other atoms (or ligands) placed at a bond angle of 180°. Linear organic molecules, such as acetylene (), are often described by invoking sp orbital hybridization for their carbon centers. According to the VSEPR model (Valence Shell Electron Pair Repulsion model), linear geometry occurs at central atoms with two bonded atoms and zero or three lone pairs ( or ) in the AXE notation.
Gaussian orbitalIn computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these. The use of Gaussian orbitals in electronic structure theory (instead of the more physical Slater-type orbitals) was first proposed by Boys in 1950.
Covalent bond classification methodThe covalent bond classification (CBC) method is also referred to as the LXZ notation. It was published by M. L. H. Green in 1995 as a solution for the need to describe covalent compounds such as organometallic complexes in a way that is not prone to limitations resulting from the definition of oxidation state. Instead of simply assigning a charge to an atom in the molecule (i.e. the oxidation state), the covalent bond classification method analyzes the nature of the ligands surrounding the atom of interest, which is often a transition metal.
Spin quantum numberIn physics, the spin quantum number is a quantum number (designated s) that describes the intrinsic angular momentum (or spin angular momentum, or simply spin) of an electron or other particle. It has the same value for all particles of the same type, such as s = 1/2 for all electrons. It is an integer for all bosons, such as photons, and a half-odd-integer for all fermions, such as electrons and protons. The component of the spin along a specified axis is given by the spin magnetic quantum number, conventionally written ms.
Rotational symmetryRotational symmetry, also known as radial symmetry in geometry, is the property a shape has when it looks the same after some rotation by a partial turn. An object's degree of rotational symmetry is the number of distinct orientations in which it looks exactly the same for each rotation. Certain geometric objects are partially symmetrical when rotated at certain angles such as squares rotated 90°, however the only geometric objects that are fully rotationally symmetric at any angle are spheres, circles and other spheroids.
Lone pairIn chemistry, a lone pair refers to a pair of valence electrons that are not shared with another atom in a covalent bond and is sometimes called an unshared pair or non-bonding pair. Lone pairs are found in the outermost electron shell of atoms. They can be identified by using a Lewis structure. Electron pairs are therefore considered lone pairs if two electrons are paired but are not used in chemical bonding. Thus, the number of electrons in lone pairs plus the number of electrons in bonds equals the number of valence electrons around an atom.
Quantum mechanicsQuantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales.
Molecular geometryMolecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.
Quantum stateIn quantum physics, a quantum state is a mathematical entity that embodies the knowledge of a quantum system. Quantum mechanics specifies the construction, evolution, and measurement of a quantum state. The result is a quantum mechanical prediction for the system represented by the state. Knowledge of the quantum state together with the quantum mechanical rules for the system's evolution in time exhausts all that can be known about a quantum system. Quantum states may be defined in different ways for different kinds of systems or problems.
Delocalized electronIn chemistry, delocalized electrons are electrons in a molecule, ion or solid metal that are not associated with a single atom or a covalent bond. The term delocalization is general and can have slightly different meanings in different fields: In organic chemistry, it refers to resonance in conjugated systems and aromatic compounds. In solid-state physics, it refers to free electrons that facilitate electrical conduction. In quantum chemistry, it refers to molecular orbital electrons that have extended over several adjacent atoms.
