Theoretical chemistryTheoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy.
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.
Entropy of activationIn chemical kinetics, the entropy of activation of a reaction is one of the two parameters (along with the enthalpy of activation) which are typically obtained from the temperature dependence of a reaction rate constant, when these data are analyzed using the Eyring equation of the transition state theory. The standard entropy of activation is symbolized ΔS‡ and equals the change in entropy when the reactants change from their initial state to the activated complex or transition state (Δ = change, S = entropy, ‡ = activation).
Nuclear chain reactionIn nuclear physics, a nuclear chain reaction occurs when one single nuclear reaction causes an average of one or more subsequent nuclear reactions, thus leading to the possibility of a self-propagating series of these reactions. The specific nuclear reaction may be the fission of heavy isotopes (e.g., uranium-235, 235U). A nuclear chain reaction releases several million times more energy per reaction than any chemical reaction.
Plane of incidenceIn describing reflection and refraction in optics, the plane of incidence (also called the incidence plane or the meridional plane) is the plane which contains the surface normal and the propagation vector of the incoming radiation. (In wave optics, the latter is the k-vector, or wavevector, of the incoming wave.) When reflection is specular, as it is for a mirror or other shiny surface, the reflected ray also lies in the plane of incidence; when refraction also occurs, the refracted ray lies in the same plane.
Energy levelA quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules.
Angle of incidence (optics)The angle of incidence, in geometric optics, is the angle between a ray incident on a surface and the line perpendicular (at 90 degree angle) to the surface at the point of incidence, called the normal. The ray can be formed by any waves, such as optical, acoustic, microwave, and X-ray. In the figure below, the line representing a ray makes an angle θ with the normal (dotted line). The angle of incidence at which light is first totally internally reflected is known as the critical angle.
Bond-dissociation energyThe bond-dissociation energy (BDE, D0, or DH°) is one measure of the strength of a chemical bond . It can be defined as the standard enthalpy change when is cleaved by homolysis to give fragments A and B, which are usually radical species. The enthalpy change is temperature-dependent, and the bond-dissociation energy is often defined to be the enthalpy change of the homolysis at 0 K (absolute zero), although the enthalpy change at 298 K (standard conditions) is also a frequently encountered parameter.
Boltzmann constantThe Boltzmann constant (kB or k) is the proportionality factor that relates the average relative thermal energy of particles in a gas with the thermodynamic temperature of the gas. It occurs in the definitions of the kelvin and the gas constant, and in Planck's law of black-body radiation and Boltzmann's entropy formula, and is used in calculating thermal noise in resistors. The Boltzmann constant has dimensions of energy divided by temperature, the same as entropy. It is named after the Austrian scientist Ludwig Boltzmann.
Infrared spectroscopyInfrared spectroscopy (IR spectroscopy or vibrational 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 (or spectrophotometer) which produces an infrared spectrum.
Fresnel equationsThe Fresnel equations (or Fresnel coefficients) describe the reflection and transmission of light (or electromagnetic radiation in general) when incident on an interface between different optical media. They were deduced by Augustin-Jean Fresnel (freɪˈnɛl) who was the first to understand that light is a transverse wave, even though no one realized that the "vibrations" of the wave were electric and magnetic fields.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
