Study of interatomic Coulombic decay of Ne(H_2O)_n (n = 1,3) clusters using equation-of-motion coupled-cluster method

摘要

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 autoionized, inner-valence excited state of the NeH_2O, Ne(H_2O)_2, and Ne(H_2O)_3 systems. The lifetime is found to be very short and decreases significantly with the number of neighboring water molecules.