it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

The fundamental frequencies and mode shapes of steel and carbon fiber–reinforced plastic (CFRP) cylindrical shells with steel inserts were investigated using finite element analysis and modal testing. The free-free boundary condition was tested with modal testing using the roving hammer method and verified by finite element analysis using ABAQUS. The results show good agreement between the test...

Vibrational modes and their interactions affect numerous physical processes in condensed-matter systems. In the present work, hydrogen vibrations in Se-doped AlSb were investigated with first-principles calculations. Vibrational frequencies were calculated for the longitudinal, transverse, wag (bending), and stretch modes of the Al-H complex. The Al-H stretch mode interacts with a combination m...

Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule junctions have been used to manipulate electronic structure and related functional properties of molecules, electrical control of vibrational mode energies has...

The donor/acceptor energy mismatch and vibrational coupling strength dependences of interionic vibrational energy transfer kinetics in electrolyte aqueous solutions were investigated with ultrafast multiple-dimensional vibrational spectroscopy. An analytical equation derived from the Fermi's Golden rule that correlates molecular structural parameters and vibrational energy transfer kinetics was...

Anharmonic vibrational calculations can already be computationally demanding for relatively small molecules. The main bottlenecks lie in the construction of the potential energy surface and in the size of the excitation space in the vibrational configuration interaction (VCI) calculations. To address these challenges, we use localized-mode coordinates to construct potential energy surfaces and ...

We study the vibrational energy relaxation (VER) and collisional dephasing as channels of coherence loss in a vibrational mode that is selectively excited using chirped pulse adiabatic passage in the Raman configuration. Based on the dressed state picture analysis we propose a method to reduce decoherence using femtosecond chirped pulse trains. When applied with a period close to the VER time, ...

In the “local mode limit” where the tunneling time for vibrational energy exchange is long compared to the classical rotational period, one expects that the effective rotational Hamiltonian will reflect the reduced symmetry of the local mode state. Hamiltonians in the local mode basis are given for interaction of rotation and local mode tunneling for molecules of the XH, , XH, , and XH, type. T...

This work contains studies in theoretical and computational spectroscopy of methanol, partially deuterated silane, and bismutine. Vibrational spectra of methanol have been simulated in the fundamental, first C-H stretching overtone, and O-H stretching overtone regions using both normal and local mode models. A vibration-torsion local mode model based on curvilinear internal coordinates has been...

The fundamental frequency of a rectangular orthotropic plate having an arbitrary thickness variation is computed by using the method of Modi ed Vibrational Mode (MVM) shapes. The change of thickness within a plate is characterized by introducing a tapering index. It is shown that the vibrational mode shapes of a tapered plate is in fact a linear combination of various mode shapes of intact plat...