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Issue 20, 2010
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A wavepacket study of the low-energy charge transfer process in the S3+ + H reaction using time-resolved electronic densities

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Abstract

A theoretical investigation of the low-energy charge transfer process induced by the S3+ + H reaction collision is presented. High level ab initio MRCI/CASSCF quantum chemical methods have been used to evaluate the relevant potential energy curves and non-adiabatic couplings. Using the coupled potentials, the dynamics of the system in the few eV energy range has been investigated by means of time-dependent wavepacket propagations. The main channels involved in the process of charge transfer are identified and an approach to follow in real time the electronic density during the collision is introduced.

Graphical abstract: A wavepacket study of the low-energy charge transfer process in the S3+ + H reaction using time-resolved electronic densities

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Publication details

The article was received on 21 Dec 2009, accepted on 18 Feb 2010 and first published on 08 Apr 2010


Article type: Paper
DOI: 10.1039/B926825A
Citation: Phys. Chem. Chem. Phys., 2010,12, 5439-5445
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    A wavepacket study of the low-energy charge transfer process in the S3+ + H reaction using time-resolved electronic densities

    M. Łabuda, J. González-Vázquez and L. González, Phys. Chem. Chem. Phys., 2010, 12, 5439
    DOI: 10.1039/B926825A

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