Nuclear size effects in vibrational spectra

Vibrational spectra in glasses

The findings of X-ray and neutron scattering experiments on amorphous systems are interpreted within the framework of the theory of Euclidean random matrices. This allows to take into account the topological nature of the disorder, a key ingredient which strongly affects the vibrational spectra of those systems. We present a resummation scheme for a perturbative expansion in the inverse particl...

Excitonic effects in two-dimensional vibrational spectra of liquid formamide.

The linear and two-dimensional infrared (2DIR) responses of the amide I vibrational mode in liquid formamide are investigated experimentally and theoretically using molecular dynamics simulations. The recent method based on the numerical integration of the Schrödinger equation is employed to calculate the 2DIR spectra. Special attention is devoted to the interplay of the structural dynamics and...

Simulations of Protein Vibrational Spectra

Nuclear size effects in Cs PNC

The dependence of the 6s−7s PNC amplitude in Cs on the radius of the neutron distribution is studied. It is found that differences in neutron and proton r.m.s. radii for Cs predicted in recent nuclear structure calculations lead to a 0.26% reduction in the 6s − 7s PNC amplitude; a factor of 3 greater than the change predicted in previous calculations.

Molecular Vibrational Spectra in the Solid State

The site and factor group methods of interpreting solid state vibrational spectra are compared. As examples. K2TiF6 (which has one molecular unit in a unit cell) and K2ZrF5 (which has eight in a non-primitive unit cell) are considered. Benzenetricarbonylchromium enables a distinction between site and factor group methods. The modification of the latter needed to account for the spectra of Cr(CO...