Effect of adiabaticity on electron dynamics in zinc mycoglobin

Article Abstract:

Electron-vibration coupling in zinc substituted myoglobin is calculated using a quantum mechanical/molecular mechanical method. A range of experiments and calculations were performed to explain the discrepancies, which conclude that the discrepancy originates from adiabatic coupling of the two nearly degenerate electron transitions.

Myoglobin, Zinc compounds, Chemical properties

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Electron delocalization in one-electron oxidized aniline oligomers, paradigms for polyaniline. A study by paramagnetic resonance in fluid solution

Article Abstract:

The experimental data shows that, in the radical cations of oligoanilines 1-7, electron delocalization occurs only to a small extent. The paramagnetic stages of dimers, tetramers, and hexamers are studied by EPR/ENDOR spectroscopy in fluid solution and DFT calculations.

Cations, Electron paramagnetic resonance spectroscopy

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Calculation of intermolecular interaction energies by direct numerical integration over electron densities. 2. An improved polarization model and the evaluation of dispersion and repulsion energies

Article Abstract:

A new procedure called the semiclassical density sums (SCDS) method, is presented in this study. This is based on the quantum mechanical results in formulas of classical electrostatics.

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