Abstract
We have already proposed a convenient method to estimate the magnitude of the Peierls instability in finite one- and two-dimensional (1D and 2D) polyenes from the viewpoint of orbital symmetry [J. Chem. Phys., 103, 9726 (1995)]. This treatment is applied to a model system for charge-transfer complexes, in which the unpaired electron is occupied in a molecule, generating a half-filled energy band by intermolecular interaction. As the first step, a model molecular crystal composed of ethylene anion (or cation) molecules is treated to confirm the applicability of our formulas for 2D polyene. It is clearly shown that molecules in a crystal are structurally distorted to gain the energetic stabilization within the 1D structure, while they are rearranged in a regularly equidistant structure under strong interchain interaction. This treatment would provide insight into the relationship between the crystal structure of charge-transfer complexes and its electronic property.
Original language | English |
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Pages (from-to) | 325-336 |
Number of pages | 12 |
Journal | International Journal of Quantum Chemistry |
Volume | 64 |
Issue number | 3 |
DOIs | |
Publication status | Published - Jan 1 1997 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry