Linear combination of atomic orbitalsA linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e.
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.
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.
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.
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.
Rotational spectroscopyRotational spectroscopy is concerned with the measurement of the energies of transitions between quantized rotational states of molecules in the gas phase. The spectra of polar molecules can be measured in absorption or emission by microwave spectroscopy or by far infrared spectroscopy. The rotational spectra of non-polar molecules cannot be observed by those methods, but can be observed and measured by Raman spectroscopy.
Laser-induced fluorescenceLaser-induced fluorescence (LIF) or laser-stimulated fluorescence (LSF) is a spectroscopic method in which an atom or molecule is excited to a higher energy level by the absorption of laser light followed by spontaneous emission of light. It was first reported by Zare and coworkers in 1968. LIF is used for studying structure of molecules, detection of selective species and flow visualization and measurements. The wavelength is often selected to be the one at which the species has its largest cross section.
Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Rotational energyRotational energy or angular kinetic energy is kinetic energy due to the rotation of an object and is part of its total kinetic energy. Looking at rotational energy separately around an object's axis of rotation, the following dependence on the object's moment of inertia is observed: where The mechanical work required for or applied during rotation is the torque times the rotation angle. The instantaneous power of an angularly accelerating body is the torque times the angular velocity.
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.
Canonical quantizationIn physics, canonical quantization is a procedure for quantizing a classical theory, while attempting to preserve the formal structure, such as symmetries, of the classical theory, to the greatest extent possible. Historically, this was not quite Werner Heisenberg's route to obtaining quantum mechanics, but Paul Dirac introduced it in his 1926 doctoral thesis, the "method of classical analogy" for quantization, and detailed it in his classic text Principles of Quantum Mechanics.
Second quantizationSecond quantization, also referred to as occupation number representation, is a formalism used to describe and analyze quantum many-body systems. In quantum field theory, it is known as canonical quantization, in which the fields (typically as the wave functions of matter) are thought of as field operators, in a manner similar to how the physical quantities (position, momentum, etc.) are thought of as operators in first quantization. The key ideas of this method were introduced in 1927 by Paul Dirac, and were later developed, most notably, by Pascual Jordan and Vladimir Fock.
