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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
Abstrakt
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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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- artykuł w czasopiśmie wyróżnionym w JCR
- Opublikowano w:
-
CHEMICAL PHYSICS
nr 400,
strony 165 - 170,
ISSN: 0301-0104 - Język:
- angielski
- Rok wydania:
- 2012
- Opis bibliograficzny:
- 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
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 117 razy
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