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.

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...

Electronic and vibrational structures in the S(0) (1)A(1) and S(1) (1)A(1) states of jet-cooled phenanthrene-h(10) and phenanthrene-d(10) were analyzed by high-resolution spectroscopy using a tunable nanosecond pulsed laser. The normal vibrational energies and molecular structures were estimated by ab initio calculations with geometry optimization in order to carry out a normal-mode analysis of...

A full-dimensional Franck-Condon calculation has been applied to the à (1)Au-X̃ 1Σg+ transition in acetylene in the harmonic normal mode basis. Details of the calculation are discussed in Part I of this series. To our knowledge, this is the first full-dimensional Franck-Condon calculation on a tetra-atomic molecule undergoing a linear-to-bent geometry change. In the current work, the vibrational...

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...

this paper presents new sensitivity-based methods for detection of structural damage using incomplete noisy modal data. these methods are based on the first-order derivative of modal parameters. changes of natural frequency do not usually provide spatial information on the structural damage. they are also not sensitive to the local damage. in this paper, a new sensitivity function is proposed u...

Vibrational strong coupling (VSC) has recently been shown to change the rate and chemoselectivity of ground-state chemical reactions via formation light–matter hybrid polaritonic states. However, observation that vibrational-mode symmetry a large influence on charge-transfer under VSC suggests considerations could be used control other types selectivity through VSC. Here, we show influences ste...

In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H-O stretching and H-O-Cl bending modes accompany the 2:1 Fermi resonance between the O-Cl stretching and H-O-Cl bending modes, it is found...

Ferromagnesite [(Mg,Fe)CO3] has been proposed as a candidate host mineral for carbon in the Earth’s mantle. Studying its physical and chemical properties at relevant pressures and temperatures helps our understanding of deep-carbon storage in the planet’s interior and on its surface. Here we have studied high-pressure vibrational and elastic properties of magnesian siderite [(Mg0.35Fe0.65)CO3] ...