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In Raman and infrared spectroscopy, the selection rules predict certain vibrational modes to have zero intensities in the Raman and/or the IR. [11] Displacements from the ideal structure can result in relaxation of the selection rules and appearance of these unexpected phonon modes in the spectra.
For a given vibrational transition, the same theoretical treatment as for pure rotational spectroscopy gives the rotational quantum numbers, energy levels, and selection rules. In linear and spherical top molecules, rotational lines are found as simple progressions at both higher and lower frequencies relative to the pure vibration frequency.
The rule arises because in a centrosymmetric point group, IR active modes, which must transform according to the same irreducible representation generated by one of the components of the dipole moment vector (x, y or z), must be of ungerade (u) symmetry, i.e. their character under inversion is -1, while Raman active modes, which transform ...
Infrared 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 ...
The rule of mutual exclusion, which states that vibrational modes cannot be both IR and Raman active, applies to certain molecules. The specific selection rules state that the allowed rotational transitions are =, where is the rotational state. This generally is only relevant to molecules in the gas phase where the Raman linewidths are small ...
A third vibrational spectroscopy technique, inelastic incoherent neutron scattering (IINS), can be used to determine the frequencies of vibrations in highly symmetric molecules that may be both IR and Raman inactive. The IINS selection rules, or allowed transitions, differ from those of IR and Raman, so the three techniques are complementary.
With symmetric tops, the selection rule for electric-dipole-allowed pure rotation transitions is ΔK = 0, ΔJ = ±1. Since these transitions are due to absorption (or emission) of a single photon with a spin of one, conservation of angular momentum implies that the molecular angular momentum can change by at most one unit. [11]
The remaining two integrals contributing to the probability amplitude determine the electronic spatial and spin selection rules. The Franck–Condon principle is a statement on allowed vibrational transitions between two different electronic states; other quantum mechanical selection rules may lower the probability of a transition or prohibit ...