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首页> 外文期刊>The Journal of Chemical Physics >Electron-phonon interactions in the monocations of polyacetylenes
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Electron-phonon interactions in the monocations of polyacetylenes

机译：聚乙炔单阳离子中的电子-声子相互作用

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Electron-phonon interactions in the monocations of trans-polyacetylenes such as C_2H_4 (2tpa),C_4H_6 (2tpa),C_6H_8 (6tpa),and C_8H_(10) (8tpa) are studied.The C-C stretching A_g modes around 1700 cm~(-1) afford the largest electron-phonon coupling constants in the monocations of polyacetylenes.However,the C-C bending A_g modes around 1200 cm~(-1) afford much smaller electron-phonon coupling constants than the C-C stretching A_g modes around 1700 cm~(-1) in the monocations of polyacetylenes.The total electron-phonon coupling constants for the monocations (l_(HOMO)) are estimated to be 0.357,0.285,0.281,and 0.279 eV for 2tpa,4tpa,6tpa,and 8tpa,respectively.The l_(HOMO) values for polyacetylenes with C_(2h) geometry hardly change with an increase in molecular size while those for polyacenes with D_(2h),geometry significantly decrease with an increase in molecular size.The l_(HOMO) values for polyacetylenes are larger than those for polyacenes.The calculated results are rationalized in terms of the phase patterns of the molecular orbitals in detail.The electron transfer in the positively charged polyacetylenes is also discussed.Intramolecular electron mobility (sigma_(intra,monocation)in the positively charged polyacetylenes is estimated to be smaller than those for the positively charged polyacenes.The reorganization energies for the positively charged polyacetylenes are estimated to be larger than those for the positively charged polyacenes.Thus,the larger overlap integrals between two neighboring molecules are needed for the positively charged polyacetylenes to become good conductor than those for positively charged polyacenes.On the other hand,the conditions under which the electron-electron interactions are attractive are more easily realized in the monocations of polyacetylenes than in the monocations of polyacenes.The quality as conducting materials would not significantly depend on the molecular size in the positively charged polyacetylenes,compared with that in the positively charged polyacenes.Multimode problem is also treated in order to investigate how consideration of multimode problem is closely related to the characteristics of the electron-phonon interactions.
机译：研究了C_2H_4（2tpa），C_4H_6（2tpa），C_6H_8（6tpa）和C_8H_（10）（8tpa）等反式聚乙炔单阳离子中的电子声子相互作用.CC拉伸A_g模式在1700 cm〜（- 1）在聚乙炔的单阳离子中提供最大的电子-声子耦合常数，但是，在1200 cm〜（-1）左右的CC弯曲A_g模比在1700 cm〜（ -1）在聚乙炔的单阳离子中。对于2tpa，4tpa，6tpa和8tpa，单阳离子的总电子-声子耦合常数（l_（HOMO））分别估计为0.357、0.285、0.281和0.279 eV。几何尺寸C_（2h）的聚乙炔的l_（HOMO）值几乎不会随分子大小的变化而变化，而几何尺寸D_（2h）的聚乙炔的l_（HOMO）值随分子大小的增加而显着减小。比聚对苯二甲酸乙二酯要大一些。分子轨道的相位模式的毫秒数。还讨论了带正电的聚乙炔中的电子转移。带正电的聚乙炔中的分子内电子迁移率（sigma_（intra，monocation）估计比带正电的聚乙炔中的小估计带正电的聚乙炔的重组能比带正电的聚乙炔的重组能大。因此，与带正电的聚乙炔相比，带正电的聚乙炔需要两个相邻分子之间更大的重叠积分才能成为带正电的聚乙炔。另一方面，在聚乙炔的单阳离子中比在聚乙炔的单阳离子中更容易实现电子-电子相互作用具有吸引力的条件。作为导电材料的质量并不明显取决于带正电的分子大小聚乙炔，与还研究了多模问题，以研究多模问题的考虑如何与电子-声子相互作用的特性紧密相关。

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