By D.R. Bates
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As for the displacive part of the phase transition which is seen in some of the experiments, it can be attributed to the space averages. Indeed, for instance, in the tetragonal phase, according to the vibronic theory, as described above, the system resonates between four minima situated around one of the tetragonal axis, so as in average the unit cell is a tetragonally distorted. Since in the tetragonal phase the lattice is ordered in this tetragonal direction (with disorder in two perpendicular directions), the crystal is tetragonally distorted too.
Jahn HA, Teller E (1937) Proc R Soc 161:220 2. Bersuker IB (2006) The Jahn-Teller effect. Cambridge University Press, Cambridge 3. Opik U, Pryce MHL (1957) Proc R Soc A 238:425 1 Critical Review of Contributions to the Jahn-Teller Symposium JT2010 and Beyond 21 4. Bersuker IB, Gorinchoi NN, Polinger VZ (1984) Theor Chim Acta 66:161 5. Bersuker IB (1980) Nouv J Chim 4:139; Teor Eksp Khim 16:291; (1988) Pure Appl Chem 60(8):1167; Fiz Tverdogo Tela 30:1738 6. Bader RFW (1960) Mol Phys 3:137; (1962) Can J Chem 40:1164; Bader RFW, Bandrauk AD (1968) J Chem Phys 49:1666 7.
Is the difference in energy between the two LS structures with different electron distributions. The JT radius, RJT is given by the length of the distortion vector (RJT ) between the HS configuration (RHS ) and the LS stationary points (RLS ), where u is an unit vector. 1) This computational procedure, for the particular example of the ground state JT effect in benzene cation, is outlined in the Fig. 2. 30 M. Zlatar et al. 2 Analysis of the Multimode Jahn-Teller Effect Geometry of the LS energy minimum conformation is chosen to be the origin of the configuration space, RLS = 0.
Atomic and Molecular Processes by D.R. Bates