用传播子计算的氖团簇原子间库仑衰变中的从头算寿命。

Ab initio lifetimes in the interatomic Coulombic decay of neon clusters computed with propagators.

作者信息

Vaval Nayana, Cederbaum Lorenz S

机构信息

Theoretische Chemie, Physikalisch Chemiches Institut, Universitaet Heidelberg, Im Neuenheimer Feld 229, D69120 Heidelberg, Germany.

出版信息

J Chem Phys. 2007 Apr 28;126(16):164110. doi: 10.1063/1.2723117.

DOI:10.1063/1.2723117

PMID:17477592

Abstract

Interatomic Coulombic decay (ICD) is a radiationless decay mechanism occurring via electron emission in an inner-valence ionized weakly bound cluster. The ICD has been studied for the neon clusters Nen (n=2,...,5). The decay widths of the neon clusters are calculated using ab initio Green's function method. The non-Dyson version of Green's function is employed. This propagator is analytically continued into the complex energy plane with the aid of a complex absorbing potential, and the decaying states are found as resonance states in this plane.

摘要

原子间库仑衰变（ICD）是一种无辐射衰变机制，通过内价层电离的弱束缚团簇中的电子发射发生。人们已经对氖团簇Nen（n = 2，...，5）的ICD进行了研究。使用从头算格林函数方法计算了氖团簇的衰变宽度。采用了格林函数的非戴森版本。借助复吸收势将该传播子解析延拓到复能平面，并且在该平面中将衰变态作为共振态找到。