Calculation of Localized Vibrational Modes and Infrared Spectra around a Soliton in Polyacetylene
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概要
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Frequencies of the localized modes around a soliton are calculated for finite lengthC.H;.., C.H,l;.., C.D;.2 and C.D,].. (n odd). The molecular orbital method andthree dimensional normal coordinate analysis are used. The frequency of the C-Cstretching translational mode (T) is significantly affected by tlne chain length for bothisotopes. For C.D,j.., this mode couples with the C-D bending translational mode(TH). This coupling is seen clearly in the displacement vectors. The coupling explainswell the two broad peaks in the i.r. spectrum if the chain lengths have a distributionaround w:13 -21. It is also found that dopant pinning has similar effects to chainshortening; namely, reducing the soliton width, raising the frequency of the T mode,and causing coupling of the Tand TH modes. The effective mttss of a soliton is foundto have the same value in C.H.).., C,H;.., C.D,;4. and C.D,-...[localized mode, localized vibration, calculation, molecular orbitals, ]l polyacetylene, soliton, infrared, mode, vibratic>n.l
- 社団法人日本物理学会の論文
- 1988-04-15