VALENCE-BOND TREATMENT OF DISTORTIONS IN POLYACENE POLYMERS

Article

关键词: GROUND-STATE;    CARBON SKELETONS;    NEUTRAL STATES;    WAVE-FUNCTIONS;    PI SYSTEMS;    MODEL;    HYDROCARBONS;   

DOI  :  10.1103/PhysRevB.45.10891

来源: SCIE

【 摘 要 】

Distortions of polyacene polymers are studied within a many-body valence-bond framework using a powerful transfer-matrix technique for the valence-bond (or Heisenberg) model of the system. The computations suggest that the ground-stat geometry is either totally symmetric or possibly exhibits a slight (A2 or B2 symmetry bond-alternation distortion. The lowest-energy (nonsymmetric, in-plane) distortions are the A2 and B2 modes, which, within our approximations, are degenerate.

【 授权许可】

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