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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
Abstract
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.
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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
CHEMICAL PHYSICS
no. 400,
pages 165 - 170,
ISSN: 0301-0104 - Language:
- English
- Publication year:
- 2012
- Bibliographic description:
- Łabuda M., González-Vázquez J., Martín F., Leticia G.: A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision// CHEMICAL PHYSICS. -Vol. 400, (2012), s.165-170
- Verified by:
- Gdańsk University of Technology
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