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.
Angular momentum couplingIn quantum mechanics, the procedure of constructing eigenstates of total angular momentum out of eigenstates of separate angular momenta is called angular momentum coupling. For instance, the orbit and spin of a single particle can interact through spin–orbit interaction, in which case the complete physical picture must include spin–orbit coupling. Or two charged particles, each with a well-defined angular momentum, may interact by Coulomb forces, in which case coupling of the two one-particle angular momenta to a total angular momentum is a useful step in the solution of the two-particle Schrödinger equation.
Rotational–vibrational spectroscopyRotational–vibrational spectroscopy is a branch of molecular spectroscopy concerned with infrared and Raman spectra of molecules in the gas phase. Transitions involving changes in both vibrational and rotational states can be abbreviated as rovibrational (or ro-vibrational) transitions. When such transitions emit or absorb photons (electromagnetic radiation), the frequency is proportional to the difference in energy levels and can be detected by certain kinds of spectroscopy.
Band gapIn solid-state physics and solid-state chemistry, a band gap, also called a bandgap or energy gap, is an energy range in a solid where no electronic states exist. In graphs of the electronic band structure of solids, the band gap refers to the energy difference (often expressed in electronvolts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. It is the energy required to promote an electron from the valence band to the conduction band.
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.
Fine electronic structureIn solid state physics and physical chemistry, the fine electronic structure of a solid are the features of the electronic bands induced by intrinsic interactions between charge carriers. Valence and conduction bands split slightly compared to the difference between the various bands. Some mechanisms that allow it are angular momentum couplings, spin-orbit coupling, lattice distortions (Jahn–Teller effect), and other interactions described by crystal field theory.
Spin (physics)Spin is an intrinsic form of angular momentum carried by elementary particles, and thus by composite particles such as hadrons, atomic nuclei, and atoms. Spin should not be understood as in the "rotating internal mass" sense: spin is a quantized wave property. The existence of electron spin angular momentum is inferred from experiments, such as the Stern–Gerlach experiment, in which silver atoms were observed to possess two possible discrete angular momenta despite having no orbital angular momentum.
Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
Quantum numberIn quantum physics and chemistry, quantum numbers describe values of conserved quantities in the dynamics of a quantum system. Quantum numbers correspond to eigenvalues of operators that commute with the Hamiltonian—quantities that can be known with precision at the same time as the system's energy—and their corresponding eigenspaces. Together, a specification of all of the quantum numbers of a quantum system fully characterize a basis state of the system, and can in principle be measured together.
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.
