A wavepacket study of the low-energy charge transfer process in the S(3+) + H reaction using time-resolved electronic densities

Marta Łabuda; Jesús González-Vázquez; Leticia González

doi:10.1039/b926825a

A wavepacket study of the low-energy charge transfer process in the S(3+) + H reaction using time-resolved electronic densities

Phys Chem Chem Phys. 2010;12(20):5439-45. doi: 10.1039/b926825a. Epub 2010 Apr 8.

Authors

Marta Łabuda¹, Jesús González-Vázquez, Leticia González

Affiliation

¹ Institute for Physical Chemistry, Friedrich-Schiller University of Jena (FSU), Helmoltzweg, 4, DE-07743 Jena, Germany. marta.labuda@uni-jena.de

PMID: 20379580
DOI: 10.1039/b926825a

Abstract

A theoretical investigation of the low-energy charge transfer process induced by the S(3+) + 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.