In one-dimensional Lie algebraic framework, we calculated the vibrational frequencies of oxygen difluoride (F2O) molecule in fundamental mode, higher overtones and their combinational bands.

The electronic and vibrational structures of Au2Al2(-) and Au2Al2 have been investigated using photoelectron spectroscopy (PES), high-resolution photoelectron imaging, and theoretical calculations. Photoelectron spectra taken at high photon energies with a magnetic-bottle apparatus reveal numerous detachment transitions and a large energy gap for the neutral Au2Al2. Vibrationally resolved PE sp...

A phenomenological approach to the stretching mode vibrational frequencies of defects in semiconductors is proposed. A novel quantum scale is defined in terms of the first principles pseudopotential based orbital radius rs and the principal quantum number of the element concerned. A universal linear relationship between the Sanderson electronegativity (SR ) and this quantum scale is established...

Anion clusters formed between a chloride or bromide anion and H2S molecules have been investigated using ab initio methods. Cluster structures, binding energies, and vibrational properties were predicted at the MP2 level with basis sets of aug-cc-pvtz and aug-cc-pvdz quality. Vibrational self consistent field (VSCF) calculations were employed to correct the predicted harmonic vibrational freque...

We present a new quantum chemical method for the calculation of the equilibrium geometry and the harmonic vibrational frequencies of molecular systems in dense medium at high pressures (of the order of GPa). The new computational method, named PCM-XP, is based on the polarizable continuum model (PCM), amply used for the study of the solvent effects at standard condition of pressure, and it is a...

Carvedilol (CRV) is an important medicament for heart arrhythmia. The aim of this work was the interpretation of its vibrational spectra with consideration on the solvent effect. Infrared and Raman spectra were recorded in solid state as well in solution. The experimental spectra were evaluated using DFT quantum chemical calculations computing the optimized structure, atomic net charges, vibrat...