Repozytorium publikacji - Politechnika Gdańska

The collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket treatment accounts for the description of the collisionincluding 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 distributionand the total charge transfer probability vs. initial kinetic energy of the projectile. A detailed analysisof the forward, sideways, and backward scattering mechanisms showing different patterns is presented.

Autorzy

• dr hab. inż. Marta Łabuda link otwiera się w nowej karcie ,
• JESúS GONZáLEZ-VáZQUEZ,
• Fernando MARTíN,
• GONZáLEZ Leticia