Geometry of Intact Polymers

This coordinate reflects the degree of bond alternation. This coordinate is used in the elfective-conjugation-coordinate model proposed by Zerbi et al. [15] for the purpose 

A nondegenerate polymer has no two identical structures in the ground state. Let us consider poly( / -phenylene) as an example of nondegenerate polymers. In order to express the structural deformation in this polymer, the following coordinate may be chosen, as proposed by Castiglioni et al. [42]. 

The structural deformation coordinate defined in Eq. 4-2 is calculated by using the equation, 

Self-localized excitation Chemical term Charge Spin 

Polarons, bipolarons, and solitons are different from each other as described above. It is expected that we can detect these excitations separately by electronic absorption, ESR, and vibrational spectroscopies. In particular, geometric changes induced by doping can be studied by vibrational (Raman and infrared) spectroscopy. 

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