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 |
|---|---|
| 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 |
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All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
Molecular orbital approach to the peierls instability in polyenes and its application to model crystals of charge-transfer complexes. / Aoki, Yuriko; Tada, Tomofumi; Imamura, Akira.
In: International Journal of Quantum Chemistry, Vol. 64, No. 3, 01.01.1997, p. 325-336.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular orbital approach to the peierls instability in polyenes and its application to model crystals of charge-transfer complexes
AU - Aoki, Yuriko
AU - Tada, Tomofumi
AU - Imamura, Akira
PY - 1997/1/1
Y1 - 1997/1/1
N2 - 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.
AB - 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.
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U2 - 10.1002/(SICI)1097-461X(1997)64:3<325::AID-QUA5>3.0.CO;2-Y
DO - 10.1002/(SICI)1097-461X(1997)64:3<325::AID-QUA5>3.0.CO;2-Y
M3 - Article
AN - SCOPUS:0001063954
VL - 64
SP - 325
EP - 336
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 3
ER -