Infrared spectroscopy is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify and verify known and unknown samples. The method or technique of infrared spectroscopy is conducted with an instrument called an infrared spectrometer which produces an infrared spectrum. An IR spectrum can be visualized in a graph of infrared light absorbance on the vertical axis vs. frequency, wavenumber or wavelength on the horizontal axis. Typical units of wavenumber used in IR spectra are reciprocal centimeters, with the symbol cm−1. Units of IR wavelength are commonly given in micrometers, symbol μm, which are related to the wavenumber in a reciprocal way. A common laboratory instrument that uses this technique is a Fourier transform infrared (FTIR) spectrometer. Two-dimensional IR is also possible as discussed below.
In abstract algebra, group theory studies the algebraic structures known as groups. The concept of a group is central to abstract algebra: other well-known algebraic structures, such as rings, fields, and vector spaces, can all be seen as groups endowed with additional operations and axioms. Groups recur throughout mathematics, and the methods of group theory have influenced many parts of algebra. Linear algebraic groups and Lie groups are two branches of group theory that have experienced advances and have become subject areas in their own right.
Raman spectroscopy is a spectroscopic technique typically used to determine vibrational modes of molecules, although rotational and other low-frequency modes of systems may also be observed. Raman spectroscopy is commonly used in chemistry to provide a structural fingerprint by which molecules can be identified.
In physics, Raman scattering or the Raman effect is the inelastic scattering of photons by matter, meaning that there is both an exchange of energy and a change in the light's direction. Typically this effect involves vibrational energy being gained by a molecule as incident photons from a visible laser are shifted to lower energy. This is called normal Stokes-Raman scattering.
In group theory, a branch of abstract algebra, a character table is a two-dimensional table whose rows correspond to irreducible representations, and whose columns correspond to conjugacy classes of group elements. The entries consist of characters, the traces of the matrices representing group elements of the column's class in the given row's group representation. In chemistry, crystallography, and spectroscopy, character tables of point groups are used to classify e.g. molecular vibrations according to their symmetry, and to predict whether a transition between two states is forbidden for symmetry reasons. Many university level textbooks on physical chemistry, quantum chemistry, spectroscopy and inorganic chemistry devote a chapter to the use of symmetry group character tables.
Molecular 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.
In physics and chemistry, a selection rule, or transition rule, formally constrains the possible transitions of a system from one quantum state to another. Selection rules have been derived for electromagnetic transitions in molecules, in atoms, in atomic nuclei, and so on. The selection rules may differ according to the technique used to observe the transition. The selection rule also plays a role in chemical reactions, where some are formally spin-forbidden reactions, that is, reactions where the spin state changes at least once from reactants to products.
The molar heat capacity of a chemical substance is the amount of energy that must be added, in the form of heat, to one mole of the substance in order to cause an increase of one unit in its temperature. Alternatively, it is the heat capacity of a sample of the substance divided by the amount of substance of the sample; or also the specific heat capacity of the substance times its molar mass. The SI unit of molar heat capacity is joule per kelvin per mole, J⋅K−1⋅mol−1.
The Jahn–Teller effect is an important mechanism of spontaneous symmetry breaking in molecular and solid-state systems which has far-reaching consequences in different fields, and is responsible for a variety of phenomena in spectroscopy, stereochemistry, crystal chemistry, molecular and solid-state physics, and materials science. The effect is named for Hermann Arthur Jahn and Edward Teller, who first reported studies about it in 1937.
In mathematics, and especially in geometry, an object has icosahedral symmetry if it has the same symmetries as a regular icosahedron. Examples of other polyhedra with icosahedral symmetry include the regular dodecahedron and the rhombic triacontahedron.
In atomic, molecular, and optical physics and quantum chemistry, the molecular Hamiltonian is the Hamiltonian operator representing the energy of the electrons and nuclei in a molecule. This operator and the associated Schrödinger equation play a central role in computational chemistry and physics for computing properties of molecules and aggregates of molecules, such as thermal conductivity, specific heat, electrical conductivity, optical, and magnetic properties, and reactivity.
A Fermi resonance is the shifting of the energies and intensities of absorption bands in an infrared or Raman spectrum. It is a consequence of quantum-mechanical wavefunction mixing. The phenomenon was explained by the Italian physicist Enrico Fermi.
The GF method, sometimes referred to as FG method, is a classical mechanical method introduced by Edgar Bright Wilson to obtain certain internal coordinates for a vibrating semi-rigid molecule, the so-called normal coordinatesQk. Normal coordinates decouple the classical vibrational motions of the molecule and thus give an easy route to obtaining vibrational amplitudes of the atoms as a function of time. In Wilson's GF method it is assumed that the molecular kinetic energy consists only of harmonic vibrations of the atoms, i.e., overall rotational and translational energy is ignored. Normal coordinates appear also in a quantum mechanical description of the vibrational motions of the molecule and the Coriolis coupling between rotations and vibrations.
A molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 1013 Hz to approximately 1014 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm−1 and wavelengths of approximately 30 to 3 μm.
In chemistry, molecular symmetry describes the symmetry present in molecules and the classification of these molecules according to their symmetry. Molecular symmetry is a fundamental concept in chemistry, as it can be used to predict or explain many of a molecule's chemical properties, such as whether or not it has a dipole moment, as well as its allowed spectroscopic transitions. To do this it is necessary to use group theory. This involves classifying the states of the molecule using the irreducible representations from the character table of the symmetry group of the molecule. Symmetry is useful in the study of molecular orbitals, with applications to the Hückel method, to ligand field theory, and to the Woodward-Hoffmann rules. Many university level textbooks on physical chemistry, quantum chemistry, spectroscopy and inorganic chemistry discuss symmetry. Another framework on a larger scale is the use of crystal systems to describe crystallographic symmetry in bulk materials.
In physics and chemistry, a degree of freedom is an independent physical parameter in the formal description of the state of a physical system. The set of all states of a system is known as the system's phase space, and the degrees of freedom of the system are the dimensions of the phase space.
In chemistry, the rotational partition function relates the rotational degrees of freedom to the rotational part of the energy.
The rule of mutual exclusion in molecular spectroscopy relates the observation of molecular vibrations to molecular symmetry. It states that no normal modes can be both Infrared and Raman active in a molecule that possesses a center of symmetry. This is a powerful application of group theory to vibrational spectroscopy, and allows one to easily detect the presence of this symmetry element by comparison of the IR and Raman spectra generated by the same molecule.
Molecular symmetry in physics and chemistry describes the symmetry present in molecules and the classification of molecules according to their symmetry. Molecular symmetry is a fundamental concept in the application of Quantum Mechanics in physics and chemistry, for example it can be used to predict or explain many of a molecule's properties, such as its dipole moment and its allowed spectroscopic transitions, without doing the exact rigorous calculations. To do this it is necessary to classify the states of the molecule using the irreducible representations from the character table of the symmetry group of the molecule. Among all the molecular symmetries, diatomic molecules show some distinct features and they are relatively easier to analyze.
