Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. II. The through-bond contribution

Article Abstract:

A computational strategy, combining a configuration-interaction and a linear response approach is used to understand the mechanisms that promote the intramolecular excited energy transfer (EET) coupling in various solvated bichromophoric systems. The analysis demonstrates that the presence of a very short bridge allows an efficient and accurate delocalization of the excitation energy that can also be largely modified by the presence of a solvent.

Chromophores

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MST continuum study of the hydration free energies of monovalent ionic species

Article Abstract:

A study is conducted to define the cavity between the solute and solvent for predicting hydration free energies of univalent ions. The method used provides with a minimum number of fitted parameters, reasonable estimates within the experimental error of the hydration free energy of ions and has the capability to reproduce solvation in water of both small and large ions.

Chemistry, Physical and theoretical, Physical chemistry, Solvents, Hydration (Chemistry)

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Quasi-classical trajectory simulations of intramolecular vibrational energy redistribution in HONO2 and DONO2

Article Abstract:

The quasi-classical trajectory method is used to simulate intramolecular vibrational energy redistribution (IVR). The IVR time constant for HONO2 decreases exponentially with increasing excitation energy while in DONO2, it shows more complicated behavior with increasing excitation energy.

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