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Updated: Jun 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
T-matrix approach for calculating local fields around clusters of rotated spheroids
Abstract:
A T-matrix formalism is used to calculate local electric fields around clusters of prolate spheroids in the long-wavelength regime. The calculations are performed as a function of interparticle distance as well as angle of orientation. The observed red shifts in the resonant wavelengths of the characteristic peaks are shown to obey an exponential relationship as a function of interparticle separation and a sinusoidal relationship as a function of angle of rotation of the spheroid. The behavior of the cluster is discussed and the two effects of separation and rotation are compared.
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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

