Kuleff Alexander I, Breidbach Jörg, Cederbaum Lorenz S
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany.
J Chem Phys. 2005 Jul 22;123(4):044111. doi: 10.1063/1.1961341.
An ab initio method for multielectron wave-packet propagation in relatively large systems is presented. It allows the description of ultrafast electron dynamics processes before the coupling with the nuclear motion becomes important. The method is applied to the amino acid glycine for the investigation of the migration of hole charge following the ionization of the system. Two different mechanisms of ultrafast charge migration are identified and discussed. It is shown that the electron correlation can be the driving force for the charge-transfer dynamics in glycine.
提出了一种用于相对较大系统中多电子波包传播的从头算方法。它能够描述在与核运动的耦合变得重要之前的超快电子动力学过程。该方法应用于氨基酸甘氨酸，以研究系统电离后空穴电荷的迁移。确定并讨论了超快电荷迁移的两种不同机制。结果表明，电子关联可以成为甘氨酸中电荷转移动力学的驱动力。
