Recent advances in THz/far-IR vibrational spectroscopy, synergy DFT-MD simulations and experiments*

We will present our most recent combined experimental (with the group of Dr A.M. Rijs, FELIX laboratory, Univ Nijmegen, The Netherlands ; IR-UV ion dip IR spectroscopy) and theoretical investigations (our group at Univ Evry, Univ Paris-Saclay, France) in the 100-800 cm^-1 far-IR/THz vibrational domain for a series of Peptides, Phenol derivatives, beta-sheet Peptides. Finite temperature DFT-MD trajectories are employed in order to calculate anharmonic vibrational spectra of gas phase molecules and clusters.
Our emphasis is on the mapping of THz/far-IR vibrational motions and how to use such mapping to unveil 3D conformational structures in a systematic way. We will especially discuss localized/delocalized vibrational motions in the far-IR, anharmonic/harmonic modes, large amplitude motions, mode couplings and H-bonds signatures in the far-IR/THz spectral domain. We will also present our most recent methods development for extracting ‘effective modes’ from the DFT-MD trajectories and hence assign the vibrational modes.

Some recent publications on the topic: M.P. Gaigeot, R. Spezia, Topics Curr Chem, 364:99 (2015) ; M.P. Gaigeot, Phys. Chem. Chem. Phys. 12 :3336 (2010) ; J. Mahé, D.J. Bakker, S. Jaeqx, A.M. Rijs, M.P. Gaigeot, Phys. Chem. Chem. Phys., 19:13778 (2017) ; D.J. Bakker, A. Dey, D.P. Tabor, Q. Ong, J. Mahé, M.P. Gaigeot, E.L. Sibert III, A.M. Rijs, Phys. Chem. Chem. Phys. 19:20343 (2017) ;