The mode-specific vibrational energy relaxation of the amide I' and amide II' modes in NMA-d(1)/(D(2)O)(n) (n = 0-3) clusters were studied using the time-dependent perturbation theory at the B3LYP/aug-cc-pvdz level. The amide modes were identified for each cluster based on the potential energy distribution of each mode. The vibrational population relaxation time constants were derived for the a...

We apply the lattice instability analysis to homogeneously strained single crystal with a flat or defected surface to demonstrate that, in the process of emission of dislocation by an unstable surface, prior to the breaking of atomic bonds, a vibrational mode localizes, foretelling the location and the manner of the impending microscopic catastrophic event.

Background: Carious lesions are formed by a complex process of chemical interaction between dental enamel and its environment. They can cause cavities and pain, and are expensive to fix. It is hard to characterize in vivo as a result of environment factors and remineralization by ions in the oral cavity. Objectives: The development of a technique that gives early diagnosis which is non-invasi...

Vibrothermography, also known as Sonic IR and thermosonics, is a method for finding cracks through thermal imaging of vibration-induced crack heating. Due to large experimental variability and equipment which has, up to now, yielded mostly qualitative results, little data has been available to help quantify the vibrothermographic effect. This paper quantitatively evaluates the relationship betw...

Motivated by a proposed olfactory mechanism based on a vibrationally activated molecular switch, we study electron transport within a donor-acceptor pair that is coupled to a vibrational mode and embedded in a surrounding environment. We derive a polaron master equation with which we study the dynamics of both the electronic and vibrational degrees of freedom beyond previously employed semiclas...

In memoriam Professor Dr. Werner Zeil The microwave spectrum of tricarbon oxide sulphide (3-thioxo-l,2-propadiene-l-one), 0 = C = C = C = S , has been measured in the frequency range from 8 to 40 GHz and includes vibrational satellite lines arising from the vibrational manifold of the lowest-lying doubly-degenerate bending mode i>7. The method of analysis followed the theory of rotation-vibrati...

A double minimum six-dimensional potential energy surface (PES) is determined in symmetry coordinates for the most stable rhombic (D2h) B4 isomer in its 1Ag electronic ground state by fitting to energies calculated ab initio. The PES exhibits a barrier to the D4h square structure of 255 cm(-1). The vibrational levels (J=0) are calculated variationally using an approach which involves the Watson...

Electronic excitation of metal by intense laser pulses stimulates nuclear motions of adsorbates through nonadiabatic coupling, resulting in diffusion and desorption of adsorbates. These processes take place via precursor states: adsorbates whose vibrational modes with respect to substrate are highly excited. This paper reports the dynamics of precursor states of CO on Pt(111) probed by use of i...

A theoretical approach has been developed to model the vibrational modes of amorphous, two-dimensional materials. The method considers that the vibrational density of states is composed primarily of states originating from embedded ring structures of medium-range order. The materials are modeled as continuous random networks comprised of a statistical distribution of symmetric, planar rings wit...