Substituent effects on the carbon–carbon bonds of hydrocarbons have been a topic interest within past seven decades as resultant information would enable one to tune activity CC bonds. However, current assessments C≡C, C=C, and C−C bond strength acetylene, ethylene, ethane well their derivatives rely indirect measures such length dissociation enthalpy. In this work, we introduce quantitative me...

Nonlinearity and disorder are the recognized ingredients of the lattice vibrational dynamics, the factors that could be diminished, but never excluded. We generalize the concept of q breathers-periodic orbits in nonlinear lattices, exponentially localized in the linear mode space-to the case of weak disorder, taking the Fermi-Pasta-Ulan chain as an example. We show that these nonlinear vibratio...

The presence of mirrors modifies both the coherent coupling of an atom to a light mode and its spontaneous emission into the mode [1]. We study such cavity QED effects experimentally with single ions and optical cavities. We focus on two examples which are equally interesting as fundamental systems and for application in quantum information processing. (i) By retroreflecting the fluorescence of...

2014 Computer simulation of the vibrational properties of a Sierpinski carpet are reported. From the computed density of states, we find the spectral dimension d = 1.6 and the presence of singularities attributed to edges of the Brillouin zones of the underlying Bravais lattice. Then, we present mode patterns showing a new form of « channeling wave » at weak disorder becoming Anderson-localized...

Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF's underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wave...

Energy dissipation is an unavoidable phenomenon of physical systems that are directly coupled to an external environmental bath. In an oscillatory system, it leads to the decay of the oscillation amplitude. In situations where stable oscillations are required, the energy dissipated by the vibrations is usually compensated by replenishment from external energy sources. Consequently, if the exter...

Spectroscopic investigations of macromolecules generally attempt to interpret the measured spectra in terms of the summed contributions of the different molecular fragments. This is the basis of the local mode approximation in vibrational spectroscopy. In the case of resonance Raman spectroscopy independent contributions of molecular fragments require both a local mode-like behavior and the unc...

A time-dependent approach to the interpretation of resonance Raman scattering intensities has been used to obtain quantitative vibrational mode displacement information from scattering intensities associated with charge-transfer excitation. The displacements and associated frequencies are the key parameters needed to understand Franck-Condon effects in electron-transfer kinetics, and to delinea...

LiTaO3 and LiNbO3 crystals are investigated here in a combined experimental and theoretical study that uses Raman spectroscopy in a complete set of scattering geometries and corresponding density-functional theory calculations to provide microscopic information on their vibrational properties. The Raman scattering efficiency is computed from first principles in order to univocally assign the me...