Marta Łabuda

Publications (2)5.47 Total impact

• Article: A non-adiabatic wavepacket dynamical study of the low energy charge transfer process in the S3+ + H collision

  Marta Łabuda, Jesús González-Vázquez, Fernando Martín, Leticia González
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  ABSTRACT: The collisional system S3+ + H → S2+ + H+ has been studied using a time-dependent wavepacket methodology in two-dimensions. Using available potential energy surfaces and coupling matrix elements obtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of 1Π symmetry have been included in the dynamical simulations. The collision has been studied in the low energy regime of 1–10 eV. The wavepacket treatment accounts for the description of the collision including all possible impact parameters simultaneously in all spatial directions of the considered plane. The molecular movie of the scattered products arising from charge transfer yields the angular distribution and the total charge transfer probability vs. initial kinetic energy of the projectile. A detailed analysis of the forward, sideways, and backward scattering mechanisms showing different patterns is presented.
  Chemical Physics 05/2012; 400:165-170. · 1.90 Impact Factor
• Article: 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
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  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.
  Physical Chemistry Chemical Physics 04/2010; 12(20):5439-45. · 3.57 Impact Factor