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- W1980883903 abstract "In this paper we calculated the phonon dispersion curves and the infrared (IR)/Raman spectra of an infinite regular helical selenium (Se) chain. The ingredients needed for their calculations, i.e., the force constant matrix, dynamical-charge tensor (DCT), and polarizability-derivative tensor (PDT), were obtained from ab initio molecular orbital calculations with the second-order Mo{}ller-Plesset perturbation theory for a Se chain with finite length. Assignments for the IR and Raman spectra were performed in terms of a rotational angle ensuremath{tau} of the helix; i.e., the phonon modes with wave number $stackrel{ifmmode tilde{}else ~{}fi{}}{Q}=0$ or ensuremath{tau} are IR active, while the phonon modes with $stackrel{ifmmode tilde{}else ~{}fi{}}{Q}=0,$ ensuremath{tau}, or 2ensuremath{tau} are Raman active. Therefore, IR and Raman spectroscopy are useful, not only for identifying the static structure but also for deriving the phonon dispersions of the Se chain. From analyses based on a valence force field model, we found that the ab initio phonon dispersion curve of the stretching band strongly depends on the off-diagonal couplings in the force constant matrix and on the chain geometry, especially the bond angle. The ab initio DCT and PDT were also analyzed with the so-called bond-current and bond-polarizability models, respectively. We found that these simple models reproduce the ab initio IR/Raman intensities quite accurately." @default.
- W1980883903 created "2016-06-24" @default.
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- W1980883903 date "2002-07-24" @default.
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- W1980883903 title "Vibrational properties of a regular helical Se chain" @default.
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- W1980883903 doi "https://doi.org/10.1103/physrevb.66.024306" @default.
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