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Title: Vibrational dynamics and heat capacity in polyglycine II
Authors: Mishra, Abhishek Kumar
Singh, Mahendra
Tandon, Poonam
Gupta, Vishwambhar Dayal
Keywords: Polyglycine II;Density-of-states;Phonon dispersion;Heat capacity;Urey-Bradley force field
Issue Date: Aug-2007
Publisher: CSIR
Abstract: The earlier works on the vibrational dynamics of polyglycine II (PG II) suffer from several infirmities, which not only suppress the dynamical nature of normal modes, but also lead to several incorrect assignments and interactive constants of the potential field. In this study, we have re-examined the phonon dispersion profiles of PG II using Higgs method for evaluation of phase-related normal modes and have attempted to remove the infirmities, as far as possible. The Wilson’s GF matrix method combined with the Urey-Bradley force field has been used for normal mode analysis. This potential field leads to correct assignments of Raman, infrared and inelastic neutron scattering frequencies. Characteristic features of the dispersion curve (ν versus δ/π plot), such as repulsion and regions of high density-of-states have been interpreted. In addition, the heat capacity as a function of temperature has been obtained via density-of-states. It agrees well with the experimental data and is being reported for the first time.
Page(s): 240-246
ISSN: 0301-1208
Appears in Collections:IJBB Vol.44(4) [August 2007]

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