Terahertz spectroscopy of vibrational anharmonicity in crystalline γ-aminobutyric acid

Sara J. Dampf, Timothy Michael Korter

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Vibrational anharmonicity in molecular solids is of key importance for fundamental physical properties such as thermal expansion and specific heat capacity. In solids, anharmonic character is largely dictated by intermolecular forces, and can be assessed using terahertz vibrational spectroscopy to probe the sub-100cm-1 motions. Significant anharmonicity can be readily identified by anomalous red shifting of terahertz spectral peaks with sample cooling, as seen in the neurotransmitter γ-aminobutyric acid (GABA). The potential energy surface of the lowest-frequency lattice vibration in crystalline GABA was investigated in this work using solid-state density functional theory, which revealed a large deviation from harmonic character. A method for accounting for such anharmonic motion in crystals is presented based on numerical sampling of the potential energy surfaces and the quasi-harmonic approximation (QHA).

Original languageEnglish (US)
Title of host publication2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017
PublisherIEEE Computer Society
ISBN (Electronic)9781509060481
DOIs
StatePublished - Oct 12 2017
Event42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017 - Cancun, Quintana Roo, Mexico
Duration: Aug 27 2017Sep 1 2017

Other

Other42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017
CountryMexico
CityCancun, Quintana Roo
Period8/27/179/1/17

Fingerprint

Terahertz spectroscopy
Potential energy surfaces
Crystalline materials
Specific heat
Acids
Vibrational spectroscopy
Lattice vibrations
Thermal expansion
Density functional theory
Physical properties
Sampling
Cooling
Crystals

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Electrical and Electronic Engineering

Cite this

Dampf, S. J., & Korter, T. M. (2017). Terahertz spectroscopy of vibrational anharmonicity in crystalline γ-aminobutyric acid. In 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017 [8067029] IEEE Computer Society. https://doi.org/10.1109/IRMMW-THz.2017.8067029

Terahertz spectroscopy of vibrational anharmonicity in crystalline γ-aminobutyric acid. / Dampf, Sara J.; Korter, Timothy Michael.

2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017. IEEE Computer Society, 2017. 8067029.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Dampf, SJ & Korter, TM 2017, Terahertz spectroscopy of vibrational anharmonicity in crystalline γ-aminobutyric acid. in 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017., 8067029, IEEE Computer Society, 42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017, Cancun, Quintana Roo, Mexico, 8/27/17. https://doi.org/10.1109/IRMMW-THz.2017.8067029
Dampf SJ, Korter TM. Terahertz spectroscopy of vibrational anharmonicity in crystalline γ-aminobutyric acid. In 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017. IEEE Computer Society. 2017. 8067029 https://doi.org/10.1109/IRMMW-THz.2017.8067029
Dampf, Sara J. ; Korter, Timothy Michael. / Terahertz spectroscopy of vibrational anharmonicity in crystalline γ-aminobutyric acid. 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz 2017. IEEE Computer Society, 2017.
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