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

作者：Labuda Marta^*; Gonzalez Vazquez Jesus; Martin Fernando; Gonzalez Leticia

来源：Chemical Physics, 2012, 400: 165-170.

DOI：10.1016/j.chemphys.2012.03.019

• Wavepacket dynamics
• Non-adiabatic chemistry
• Charge transfer

The collisional system S3+ + H -%26gt; 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 (II)-I-1 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.

• 出版日期2012-5-25