Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Local Vibrational Mode Spectroscopy of Hydrogen in Compound Semiconductors

Infrared (IR) and Raman spectroscopy are useful techniques for characterizing hydrogen-related defects in semiconductors. This paper will focus on hydrogen in compound semiconductors such as AlSb, GaAs, GaN, InP, and ZnO. In most compound semiconductors studied to date, hydrogen forms neutral complexes with donors or acceptors. In GaN:Mg grown by metalorganic chemical vapor deposition, for exam...

Vibrational Spectroscopy of C60

The fullerene era was started in 1985 with the discovery of the stable C60 cluster and its interpretation as a cage structure with the familiar shape of a soccer ball [1]. An explosive growth in fullerene research was triggered in 1990 by the development of a method to produce fullerenes in bulk quantities [2]. Subsequently, the structural, electronic, and vibrational properties of many fullere...

Vibrational spectroscopy and imaging.

Vibrational spectroscopy of resveratrol.

In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy-trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Ba...

Vibrational spectroscopy and normal-mode analysis of Fe(II) octaethylporphyrin.

The normal-mode spectrum for the four-coordinated heme compound Fe(II) octaethylporphyrin, Fe(OEP), has been determined by refining force constants to the experimental Fe vibrational density of states measured with nuclear resonance vibrational spectroscopy (NRVS). Convergence of the calculated spectrum to the data was achieved by first imposing D4 symmetry on the model structure as well as the...