Characterization of quantum dynamically significant paths of bridge-mediated charge transfer systems

Article Abstract:

The characteristics of quantum dynamically important paths are examined by using the on-the-fly filtered propagator functional path integral method, which evaluates a numerically accurate reduced density matrix by ignoring the majority of paths with insignificant contribution to the dynamics of the rest. The results have shown that it is possible to evaluate the accurate dynamics of bridge-mediated long-range charge-transfer systems efficiently in a significantly reduced quantum mechanical trajectory space.

Science & research, Research, Electron donor-acceptor complexes, Wave functions

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Quantum states of hydrogen and its isotopes confined in single-walled carbon nanotubes: Dependence on interaction potential and extreme two-dimensional confinement

Article Abstract:

Quantum mechanical energy levels are computed for hydrogen molecule and its homonuclear isotopes confined within carbon nanotubed of various size and structures using three different interaction potentials. The results show that the large quantum sieving selectivities occur only under the condition of extreme two-dimensional confinement, when the characteristic length of the hydrogen-carbon interaction potential is nearly equal to the radius of the nanotube.

Hydrogen, Hydrogen isotopes, Nanotubes, Atomic properties

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