The correlation between substitution and OH vibrational frequency in vicinal diols is explored experimentally the DFT performance describing trends analysed.

Water hydrogen bond dynamics in concentrated salt solutions are studied using polarization-selective IR pump-probe spectroscopy and 2D IR vibrational echo spectroscopy performed on the OD hydroxyl stretching mode of dilute HOD in H(2)O/salt solutions. The OD stretch is studied to eliminate vibrational excitation transfer, which interferes with the dynamical measurements. Though previous researc...

We propose here an efficient method to define a representative approximation subspace to compute the first eigenvalues of the vibrational Hamiltonian which are those of interest in the experimental results. In the Born Oppenheimer approximation, calling by x = (x1, . . . xN ) the dimensionless normal coordinates [4], ωi the angular frequency associated with the coordinate xi and ~ the reduced P...

We present an embedded-atom-method (EAM) model that accurately describes the vibrational dynamics in the alkali metals Li, Na, K, Rb and Cs. The bulk dispersion curves, frequency-moment Debye temperatures and temperature-dependent entropy Debye temperatures are all in excellent agreement with experimental results. The model is also well suited for studying surface vibrational dynamics in these...

The recently developed inelastic X-ray scattering technique opens a new kinematic region at the observation of molecular liquids vibrational dynamics over the length scales of the interparticle separation. We illustrate the capabilities of this powerful technique through the results obtained from liquid glycerol. A detailed analysis of the high-frequency vibrational dynamics of this system at a...

Ultrafast UV-vibrational spectroscopy was used to investigate how vibrational excitation of the bridge changes photoinduced electron transfer between donor (dimethylaniline) and acceptor (anthracene) moieties bridged by a guanosine-cytidine base pair (GC). The charge-separated (CS) state yield is found to be lowered by high-frequency bridge mode excitation. The effect is linked to a dynamic mod...

The vibrational spectrum of hydrogen atoms in magnesium hydride has been studied by means of inelasticneutron and Raman-scattering experiments between 12 and 295 K. After careful evaluation of multiple scattering and multiphonon contributions, we provide a vibrational frequency spectrum up to 180 meV and the mean-square displacement of hydrogen atoms. The inelastic light scattering spectra of M...

A novel type of surface vibrational sum-frequency generation spectroscopy is presented that enables a highly specific measurement of the coupling of molecules on surfaces. With this doubly vibrationally resonant technique, two-dimensional vibrational spectroscopy of molecules on surfaces becomes possible. The technique is demonstrated for the C-O stretch vibration of CO on a ruthenium (001) sur...