Interatomic Coulombic decay in Neon–Helium cluster: a complex absorbing potential based equation-of-motion coupled cluster investigation.

The interatomic Coulombic decay (ICD) of the N e (2 s − 1) and N e (2 s − 1 2 p − 1) states in neon–helium dimer is studied using highly accurate complex absorbing potential based equation-of-motion coupled cluster (CAP-EOMCC) method. The ICD decay process for the N e (2 s − 1) state in neon–helium dimer is closed at its equilibrium bond distance. However, the decay channel is open at large bond distance of 6.2 Å. The decay channel for the double ionised N e (2 s − 1 2 p − 1) state is open at 3.46 Å. From our calculations, we have noticed that the decay rate of N e (2 s − 1 2 p − 1) state in neon–helium dimer is four times faster compared to the N e (2 s − 1) state. We have also investigated how the decay rate of N e (2 s − 1) state in neon–helium cluster varies in the presence of different helium environment. [ABSTRACT FROM AUTHOR]