Time-dependent density functional theory study of charge transfer in collisions


Autoria(s): Avendaño-Franco, Guillermo; Piraux, Bernard; Grüning, Myrta; Gonze, Xavier
Data(s)

01/10/2012

Resumo

<p>We study the charge transfer between colliding ions, atoms, or molecules, within time-dependent density functional theory. Two particular cases are presented, the collision between a proton and a Helium atom, and between a gold atom and a butane molecule. In the first case, proton kinetic energies between 16 keV and 1.2 MeV are considered, with impact parameters between 0.31 and 1.9 angstrom. The partial transfer of charge is monitored with time. The total cross-section is obtained as a function of the proton kinetic energy. In the second case, we analyze one trajectory and discuss spin-dependent charge transfer between the different fragments.</p>

Identificador

http://pure.qub.ac.uk/portal/en/publications/timedependent-density-functional-theory-study-of-charge-transfer-in-collisions(b62d9c75-6060-4961-95a4-182a99af4e6a).html

http://dx.doi.org/10.1007/s00214-012-1289-5

http://www.scopus.com/inward/record.url?partnerID=yv4JPVwI&eid=2-s2.0-84867355767&md5=668d63a7f5db80b08baf9386ec194ae0

Idioma(s)

eng

Direitos

info:eu-repo/semantics/restrictedAccess

Fonte

Avendaño-Franco , G , Piraux , B , Grüning , M & Gonze , X 2012 , ' Time-dependent density functional theory study of charge transfer in collisions ' Theoretical Chemistry Accounts: Theory, Computation, and Modeling , vol 131 , no. 1289 , pp. 1-10 . DOI: 10.1007/s00214-012-1289-5

Tipo

article