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The choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theory
(Wiley-Blackwell, Hoboken, 2013)
The JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4), ...
Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion
(Wiley-Blackwell, Hoboken, 2013)
The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and ...