equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

The effect of water on the stability and vibrational states of a hydroxy-isoprene adduct is probed through the introduction of one through fifteen water molecules. It is found that when a static nuclear harmonic approximation is invoked there is a substantial red-shift of the alcohol O-H stretch (of the order of 800cm−1) as a result of introduction of water. When potential energy surface sampli...

To learn the differences between the structure-activity relationship and molecular vibration-activity relationship in the ligand-receptor interaction of the histamine receptor, 47 ligands of the histamine receptor were analyzed by structural similarity and molecular vibrational frequency patterns. The radial tree that was produced by clustering analysis of molecular vibrational frequency patter...

The vibrational spectra (Raman, photoacoustic and Fourier transform infrared and inelastic neutron scattering) of the calcium, strontium and europium salts of hexahydrido- and hexadeuteridoruthenate(II) have been analyzed. All observed fundamental modes and overtone and combination bands are assigned. Density functional theory calculations of the vibrational frequencies assist in the analysis.

We have used nuclear resonance vibrational spectroscopy (NRVS) to examine the nature of the Fe–S unit. Specifically, vibrational characteristics have been determined, and through incremental steps in model system complexity, applied to analysis of the enzyme nitrogenase. This stepwise strategy demonstrates NRVS as a viable bioinorganic tool, and will undoubtedly increase the application of sync...

We calculate theoretical IR and Raman line shapes for the OH stretch region of liquid water, using mixed quantum/classical and electronic-structure/molecular-dynamics methods. Our approach improves upon the time-averaging approximation used earlier for the same problem, and our results are in excellent agreement with experiment. Previous analysis of theoretical results for this problem consider...

Thermodynamic properties of selected small and medium size molecules were calculated using harmonic and anharmonic vibrational frequencies. Harmonic vibrational frequencies were obtained by normal mode analysis, whereas anharmonic ones were calculated using the vibrational self-consistent field (VSCF) method. The calculated and available experimental thermodynamic data for zero point energy, en...

A model Hamiltonian for photoinduced homogeneous proton-coupled electron transfer reactions is presented, and the equations of motion for the reduced density matrix elements in an electron-proton vibronic basis are derived. This formalism enables a detailed analysis of the proton vibrational dynamics, as well as the dynamics of the electronic state populations, following photoexcitation. The ap...

Calculations are discussed which characterize all the vibrational bound states of the H3 and D2H C molecular ions using a realistic ab initio potential energy surface. Graphical analysis and calculation of rotational constants show that both ions support a series of atom–diatom-like long-range states: asymptotic vibrational states. The role of these states in the H3 system and other molecules i...

We have applied nuclear inelastic scattering (NIS) and computational predictions based on density functional theory (DFT) to explore the vibrational dynamics of Fe in a trinuclear oxo-bridged iron(III) complex. Quantitative comparison of the experimentally measured vibrational dynamics of the Mössbauer nuclei Fe, with normal mode analysis, calculated via quantum chemical calculation based on DF...