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

被引：19

作者：

Avendano-Franco, Guillermo ^{[1
]}

Piraux, Bernard ^{[1
]}

Gruening, Myrta ^{[2
,3
]}

Gonze, Xavier ^{[1
]}

机构：

[1] Catholic Univ Louvain, NAPS, B-1348 Louvain, Belgium

[2] Univ Coimbra, Ctr Computat Phys, P-3004516 Coimbra, Portugal

[3] Univ Coimbra, Dept Phys, P-3004516 Coimbra, Portugal

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2012年 / 131卷 / 11期

关键词：

Time-dependent density functional theory; Charge transfer; Collisions; EXCHANGE CROSS-SECTIONS; TRANSFER EXCITED-STATES; ELECTRON-TRANSFER; MOLECULAR-DYNAMICS; HARTREE-FOCK; CAPTURE; IONIZATION; HYDROGEN; PROTONS; IONS;

D O I：

10.1007/s00214-012-1289-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：1 / 10

页数：10

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