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Ising-like model with molecular vibrations

6 Ising-like model with molecular vibrations [Pg.558]

The inclusion of molecular vibrations will effect the partition function which, in addition to the electronic contribution, will contain the vibration part [28]. Each molecule is assumed to behave as a set of (3 - 6) independent harmonic oscillators with the fundamental frequencies vf so that the vibration partition functions are [Pg.558]

Then the partition function associated with one molecule is constructed from the respective electronic and vibration increments as [Pg.558]

Here the electronic energy of the LS state is taken as the energy origin  [Pg.558]

For the system of equivalent but distinguishable particles (as in the solid state) the total partition function of a canonical system for one mole of particles becomes [Pg.558]




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ISE

Ising model

Molecular vibrations

Vibrational model

Vibrational molecular

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