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Contribution of inter-molecular interactions to the terahertz absorption calculation of glutamine

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Abstract

Calculations utilizing gaseous-state density functional theory (DFT) has been extensively used to reproduce the THz absorption spectra extensively. However, the simulation on the single molecule failed to obtain all the absorption characteristic peaks of some solid materials, which were basically assumed to be caused by ignoring inter-molecular interactions during calculations. In this paper, we prove this assumption by comparing the results of calculation based on different initial structures of glutamine.

© 2014 Optical Society of America

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