Study of interatomic Coulombic decay of Ne(H2O)n (n = 1,3) clusters using equation-of-motion coupled-cluster method.
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.
Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Aryya
A
Ghosh
Sourav
S
Pal
Nayana
N
Vaval