Electron attachment to ammonia clusters: A study using path integral Monte Carlo calculations

Abstract

Path integral quantum Monte Carlo calculations have been used to study the nature of electron attachment to ammonia clusters composed of 16, 36, and 54 molecules. At 100 K, a negatively charged cluster of 16 molecules appears to be unstable in the sense that the electron binding energy is less than kBT. For both the 36 and 54 molecule clusters the electron binds to the cluster surface. The 54 molecule cluster also supports a (meta) stable interior solvated state. These findings are discussed in the light of experimental data on the same system.