Stoychev Spas D, Kuleff Alexander I, Tarantelli Francesco, Cederbaum Lorenz S
Theoretische Chemie, PCI, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany.
J Chem Phys. 2008 Jan 7;128(1):014307. doi: 10.1063/1.2814241.
Potential energy curves of the Auger state Ar+(2p(-1))-Ar, the different one- and two-site dicationic states Ar2 ++ (with energies in the range of 32-77 eV), and the lowest two-site tricationic states Ar++ - Ar+ (with energies in the range of 64-76 eV) computed using elaborated ab initio methods are reported. The accessible relaxation channels of the electronic states of Ar++ - Ar populated by Auger decay are studied. In particular, we study in detail the interatomic Coulombic decay following the population of one-site satellite states of Ar++(3s(-1)3p(-1))-Ar recently observed experimentally. Other relaxation pathways of Ar++ - Ar, including radiative charge transfer, nuclear dynamics through curve crossing, and intra-atomic decay processes are also investigated.
报道了使用精细的从头算方法计算得到的俄歇态Ar+(2p(-1))-Ar、不同的单中心和双中心双阳离子态Ar2 ++(能量范围为32 - 77 eV)以及最低的双中心三阳离子态Ar++ - Ar+(能量范围为64 - 76 eV)的势能曲线。研究了由俄歇衰变产生的Ar++ - Ar电子态的可及弛豫通道。特别地,我们详细研究了最近通过实验观测到的Ar++(3s(-1)3p(-1))-Ar单中心卫星态布居后的原子间库仑衰变。还研究了Ar++ - Ar的其他弛豫途径,包括辐射电荷转移、通过曲线交叉的核动力学以及原子内衰变过程。