使用运动方程耦合簇方法研究 Ne(H2O)n(n=1,3)团簇的原子间库仑衰变。

Study of interatomic Coulombic decay of Ne(H2O)n (n = 1,3) clusters using equation-of-motion coupled-cluster method.

机构信息

Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.

出版信息

J Chem Phys. 2013 Aug 14;139(6):064112. doi: 10.1063/1.4817966.

Abstract

Interatomic Coulombic decay (ICD) is an efficient and ultrafast radiationless decay mechanism which can be initiated by removal of an electron from the inner-valence shell of an atom or molecule. Generally, the ICD mechanism is prevailed in weakly bound clusters. A very promising approach, known as CAP/EOM-CC, consists of the combination of complex absorbing potential (CAP) with the equation-of-motion coupled-cluster (EOM-CC) method, is applied for the first time to study the nature of the ICD mechanism. We have applied this technique to determine the lifetime of an auto-ionized, inner-valence excited state of the NeH2O, Ne(H2O)2, and Ne(H2O)3 systems. The lifetime is found to be very short and decreases significantly with the number of neighboring water molecules.

摘要

原子间库仑衰变（ICD）是一种高效且超快的无辐射衰变机制，可通过从原子或分子的内壳层中去除电子来引发。通常，ICD 机制在弱束缚团簇中占主导地位。一种很有前途的方法，称为 CAP/EOM-CC，由复合吸收势（CAP）与运动方程耦合簇（EOM-CC）方法相结合，首次应用于研究 ICD 机制的性质。我们已经应用该技术来确定 NeH2O、Ne(H2O)2 和 Ne(H2O)3 体系中自电离的内壳层激发态的寿命。发现寿命非常短，并随相邻水分子数量的增加而显著降低。