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Citation: Li Ji-Chao, Wang Chun-Lei, Zhong Wei-Lie. Vibrational Modes Analysis of Poly (vinylidene fluoride) All-trans Molecular Chain[J]. Acta Physico-Chimica Sinica, ;2003, 19(11): 1010-1014. doi: 10.3866/PKU.WHXB20031105 shu

Vibrational Modes Analysis of Poly (vinylidene fluoride) All-trans Molecular Chain

1.
School of Physics and Microelectronics, Shandong University, Jinan　250100

Received Date: 1 April 2003
Available Online: 15 November 2003

Ab initio molecular orbital calculation was employed to optimized the geometry structure of poly (vinylidine fluoride) (PVDF) all-trans molecule. The calculated result is consistent with that of experiment. In our calculation, two different values of bond angle C－C－C were found, i.e.112.8° and 113.3°.The infrared intensity spectrum was obtained from frequencies calculation of the all-trans molecule. In the range of 400～4 000 cm－1,the IR spectra of polarized and unpolarized β-phase PVDF film (30 μm thick) have been measured. The calculated IR intensity spectrum is in od agreement with observed IR spectrum. The vibrational modes in the range of 400～4 000 cm－1 were divided into six series, series Ⅰ(544～415 cm－1), series Ⅱ(913～792 cm－1), series Ⅲ(1 353～998 cm－1), series Ⅳ(1 458～1 361 cm－1), seriesⅤand Ⅵ. Only series Ⅲ of all the vibrational modes causes the change of the dipole moment of PVDF molecule, and is related to the spontaneous polarization.
- IR spectrum;PVDF;Vibrational modes;Ab initio molecular orbital calculation
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