TY - JOUR
T1 - Time-dependent density functional theory study of charge transfer in collisions
AU - Avendaño-Franco, Guillermo
AU - Piraux, Bernard
AU - Grüning, Myrta
AU - Gonze, Xavier
PY - 2012/10
Y1 - 2012/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?partnerID=yv4JPVwI&eid=2-s2.0-84867355767&md5=668d63a7f5db80b08baf9386ec194ae0
U2 - 10.1007/s00214-012-1289-5
DO - 10.1007/s00214-012-1289-5
M3 - Article
VL - 131
SP - 1
EP - 10
JO - Theoretical Chemistry Accounts: Theory, Computation, and Modeling
JF - Theoretical Chemistry Accounts: Theory, Computation, and Modeling
SN - 1432-881X
IS - 1289
ER -