Electronic signatures of large amplitude motions: Dipole moments of vibrationally excited local-bend and local-stretch states of [S.sub.0] acetylene

Article Abstract:

A one-dimensional local bend model is used to describe the variation of electronic properties of acetylene in vibrational levels that embody large amplitude local motion on the [S.sub.] potential energy surface. The use of a one-dimensional model for the local bend is justified by comparison to the well-established polyad model which reveals a decoupling of the large amplitude bending from other degrees of freedom in the range of [N.sub.bend] = 14-22.

Electric properties, Acetylene, Voltage, Electric potential

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Complexation of flavonoids with iron: structure and optical signatures

Article Abstract:

The complexation mechanism of several flavonoids with iron is examined by using the first-principles electronic structure calculations based on density functional theory (DFT). Optical absorption spectra have served as signatures for identifying various complexes and for the iron-quercetin complexes, the redshift of the first absorbance peak is described by narrowing the optical gap of quercetin because of Fe(d)-O(p) orbital hybridization.

In situ hybridization, Flavonoids, Flavones, Iron, Iron (Metal), Density functionals, Density functional theory, Mechanical properties, Structure, Bioflavonoids

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Signatures of collective local and nanoscale distortions in diffraction experiments

Article Abstract:

The effects of periodic and aperiodic distortions on the structure factor and radial distribution function of single component lattices are investigated. The main result states that periodic distortions are easily identified in the structures factors as new superlattice peaks or, equivalently as extinction of certain Bragg reflections or changes in the relative intensities when the correct unit cell is chosen as is known.

Diffraction, Crystal lattices, Atomic properties

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