Interpretation of the temperature dependent g values of the Cu(H2O)2+ 6 ion in several host lattices using a dynamic vibronic coupling model

Riley, Mark J., Hitchman, Michael A. and Mohammed, Amisa Wan (1987) Interpretation of the temperature dependent g values of the Cu(H2O)2+ 6 ion in several host lattices using a dynamic vibronic coupling model. Journal of Chemical Physics, 87 7: 3766-3778. doi:10.1063/1.452932

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Author Riley, Mark J.
Hitchman, Michael A.
Mohammed, Amisa Wan
Title Interpretation of the temperature dependent g values of the Cu(H2O)2+ 6 ion in several host lattices using a dynamic vibronic coupling model
Formatted title
Interpretation of the temperature dependent g values of the Cu(H2O)2+ 6 ion in several host lattices using a dynamic vibronic coupling model
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
1520-9032
1089-7690
Publication date 1987-10
Sub-type Article (original research)
DOI 10.1063/1.452932
Open Access Status File (Publisher version)
Volume 87
Issue 7
Start page 3766
End page 3778
Total pages 13
Place of publication Melville, NY United States
Publisher AIP Publishing
Language eng
Formatted abstract
The causes of the previously reported temperature dependence of the g values of the Cu(H2O)2+ 6 ions in Cu2 +doped Zn(H2O)6(GeF6) and the Tutton’s salts M2Zn(H2O)6(SO4)2, where M=K+, Rb+, NH+ 4, and Cs+, supplemented by new experimental measurements on the K+ salt, have been investigated. The ground state dynamics of the complexes have been modeled on the cubic E×ε Jahn–Teller Hamiltonian perturbed by an orthorhombic lattice strain. For each compound, the vibronic energy levels and associated wave functions were calculated numerically, the overall g values at any temperature being given by a thermal average of the g values of the individual vibronic energy levels, because of rapid exchange between the levels. For the Tutton’s salts it was found that the low temperatureg values are strongly influenced by the tetragonal component of the lattice strain, with this corresponding to an axial compression of the ligand field. The temperature dependence of the gtensors, on the other hand, was found to depend largely on the orthorhombic component of the lattice strain. For the K+ and NH+ 4 salts, where structural data are available, the strain parameters derived using the model are in good agreement with the geometries reported for the Zn(H2O)2+ 6 host complexes. For Cu2 +doped Zn(H2O)6(GeF6) the model implies a lattice strain of tetragonal symmetry corresponding to a slight elongation of the axial metal–ligand bonds. The results are compared with those reported previously by Silver and Getz, and other workers, who used a simple model involving temperature dependent equilibria between energy levels corresponding to different orientations of the Cu(H2O)2+ 6 ions in the host lattices to interpret the temperature dependence of the gtensors.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
 
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