4 research outputs found
New insights into the volume isotope effect of ice Ih from polarizable many-body potentials
NWO723.014.009Theoretical Chemistr
New insights into the volume isotope effect of ice Ih from polarizable many-body potentials
NWO723.014.009Theoretical Chemistr
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects
By
using a newly implemented QM/MM multiscale MD method to simulate
the excited state dynamics of the Ir<sub>2</sub>(dimen)<sub>4</sub><sup>2+</sup> (dimen = 1,8-diisocyano-<i>p</i>-menthane) complex, we not only report on results that
support the two experimentally observed coherent dynamical modes in
the molecule but also reveal a third mode, not distinguishable by
spectroscopic methods. We directly follow the channels of energy dissipation
to the solvent and report that the main cause for coherence decay
is the initial wide range of configurations in the excited state population.
We observe that the solvent can actually extend the coherence lifetime
by blocking channels for intramolecular vibrational energy redistribution
(IVR)