Low frequency collective vibrational spectra of zwitterionic glycine studied by DFT

Shi Hua Ma; Hua Chen; Yi Ping Cui

doi:10.1117/12.999334

5 December 2012 Low frequency collective vibrational spectra of zwitterionic glycine studied by DFT

Shi Hua Ma, Hua Chen, Yi Ping Cui

Proceedings Volume 8562, Infrared, Millimeter-Wave, and Terahertz Technologies II; 85621Y (2012) https://doi.org/10.1117/12.999334
Event: Photonics Asia, 2012, Beijing, China

Abstract

Fourier transform infrared spectrometer and THz-TDS were used to obtain the experimental spectrum of glycine below 600 cm^-1, and theoretical results of one or more zwitterionic glycine were calculated by DFT at the basis set of b31yp 6- 31+g(d,p) level based on Gaussian 03 software package in FIR region. There is more reasonable qualitative agreement between the calculated data of crystalline and observed line positions. Detailed assignments of the observed vibrational frequencies are discussed and the origins of some frequencies are analyzed by contrast. The low frequency collective mode of zwitterionic glycine is affected greatly by the intermolecular interaction and hydrogen-bonding effects and their vibrational modes are collective motion.

Citation Download Citation

Shi Hua Ma, Hua Chen, and Yi Ping Cui "Low frequency collective vibrational spectra of zwitterionic glycine studied by DFT", Proc. SPIE 8562, Infrared, Millimeter-Wave, and Terahertz Technologies II, 85621Y (5 December 2012); https://doi.org/10.1117/12.999334

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