In a foregoing paper (1) two of the authors discussed in detail the interpretation centres in cubic ZnS. The complicated emis-2+ of the optical vibronic spectra of Cu sion spectrum with many narrow lines can be understood in t e r m s of a dynamic Jahn- The introduction of an additional coupling to T 2 vibrational modes of comparable centre in CaO (4).+ strength seems to be crucial as experimentally verified for the F This is a very elaborate computational problem. In the present paper we therefore first treat the centre with more coupling to T 2 modes but, in contrast to (5).with simultaneous diagonalization of the Jahn-Teller and spin-orbit Hamiltonians.We were able to take up to 5 phonons into account so that energy matrices with maximum dimension of 56 result (dimension of the matrix without group-theoretical reduction is 336). The Jahn-Teller Hamiltonian was taken linear in the lattice and 1) Present address: AEG-TFK-Forschungsinstitut Frankfurt/Main.
Space group tetragonal no diffraction tetragonal orthorhombic Crystal system hexagonal prisms quasi crystals-plates hexagonal prisms tetragonal bipyramids Crystal outer shape 3.2 M ammonium sulfate 0.1 M citric acid pH 5.0 5 mM cupric chloride 3.2 M ammonium sulfate 0.1 M citric acid pH 5.0 30-40% PEG 3350 15% PEG 6K 0.1 M TRIS pH 6.5 5 mM cupric chloride 30-40% PEG 3350 15% PEG 6K 0.1 M TRIS pH 6.5 Crystallization conditions in protein solution Cross-crystallization Standard crystallization Cross-crystallization Standard crystallization Crystallization method Cytochrome Thaumatin Protein
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