THz Imaging Of Biological Samples

Koch, Martin; Schmalstieg, K.; Knobloch, P.; Hunsche, S.; Nuss, M. C.; Rehberg, E.; Sautter, I.; Fromm, Jörg; Hempel, M.; Haferkorn, R.; Libon, I. H.; Hecker, N. E.; Feldmann, Jochen

doi:10.1007/978-94-010-0824-2_15

Cited by 2 publications

(1 citation statement)

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] Their applications have included optical, medical, and pharmaceutical materials. [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] The first-principles calculations of potential energy surface (PES) linked with vibrational calculations offer promise in assigning THz vibrational modes. PES can be determined by periodic density functional theory (DFT) calculations and has been considered to provide a practical method for representing crystalline THz vibrations due to crystal periodicity.…”

Section: Introductionmentioning

confidence: 99%

Terahertz Vibrational Modes of Crystalline Salicylic Acid by Numerical Model Using Periodic Density Functional Theory

Saito

Inerbaev

Mizuseki

et al. 2006

jjap

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The terahertz vibrational modes of crystalline salicylic acid at 1–6 THz were investigated using a vibrational calculation method in which the diagonalization of force constant matrix was estimated by periodic density functional calculations. The result proved sufficient to enable the terahertz vibrational modes to be assigned to lattice modes at 32.2–64.9 cm-1 coupled with translational and rotational modes, intermolecular bending modes at 67.0–132.1 cm-1 including the torsion of carboxyl groups, and out-of-plane intramolecular bending modes at 162.0–175.4 cm-1. The theoretical model presented allows for the interpretation of the terahertz spectra of organic crystals with a hydrogen-bonded dimer lacking the molecular vibrations of a large amplitude, by including effects arising from crystal periodicity.

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