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Terahertz response of DL-alanine: experiment and theory

Journal Article


Abstract


  • The terahertz (THz) spectrum of dl-alanine has been measured for the first time at cryogenic temperatures and with a pure sample. Several sharp absorptions are observed, over a wide frequency range (0.8-4.8 THz), at 8 K. The sample structure and purity were confirmed with both Raman spectroscopy and X-ray diffraction. Temperature dependent spectra revealed redshifting, with increasing temperature, for all modes except one at 2.70 THz. This mode exhibits blueshifting until ≈120 K, where it starts to redshift. A Bose-Einstein distribution has been used to model the frequency shift with temperature for the four lowest energy modes. Strong correlations between the fits and data indicate that these modes are caused by phonon excitation in an anharmonic potential. Density functional theory has also been used to identify the origin of these low frequency modes. They are attributed to large scale molecular vibrations.

UOW Authors


Publication Date


  • 2021

Citation


  • Sanders, T. J., Allen, J. L., Horvat, J., & Lewis, R. A. (2021). Terahertz response of DL-alanine: experiment and theory. Physical chemistry chemical physics : PCCP, 23(1), 657-665. doi:10.1039/d0cp05432a

Scopus Eid


  • 2-s2.0-85100280715

Start Page


  • 657

End Page


  • 665

Volume


  • 23

Issue


  • 1

Abstract


  • The terahertz (THz) spectrum of dl-alanine has been measured for the first time at cryogenic temperatures and with a pure sample. Several sharp absorptions are observed, over a wide frequency range (0.8-4.8 THz), at 8 K. The sample structure and purity were confirmed with both Raman spectroscopy and X-ray diffraction. Temperature dependent spectra revealed redshifting, with increasing temperature, for all modes except one at 2.70 THz. This mode exhibits blueshifting until ≈120 K, where it starts to redshift. A Bose-Einstein distribution has been used to model the frequency shift with temperature for the four lowest energy modes. Strong correlations between the fits and data indicate that these modes are caused by phonon excitation in an anharmonic potential. Density functional theory has also been used to identify the origin of these low frequency modes. They are attributed to large scale molecular vibrations.

UOW Authors


Publication Date


  • 2021

Citation


  • Sanders, T. J., Allen, J. L., Horvat, J., & Lewis, R. A. (2021). Terahertz response of DL-alanine: experiment and theory. Physical chemistry chemical physics : PCCP, 23(1), 657-665. doi:10.1039/d0cp05432a

Scopus Eid


  • 2-s2.0-85100280715

Start Page


  • 657

End Page


  • 665

Volume


  • 23

Issue


  • 1