Correlation effects on aromaticity of cluster: A quantum Monte Carlo study

Using diffusion Monte Carlo (DMC) simulation we investigate the electron correlation effects on stability and aromaticity of anionic beryllium Be 3 2 - cluster. The cyclic isomer is energetically more stable than its open linear counterpart by about 0.9, 0.7, and 0.2 eV for Be 3 m - with m = 1 , 2, and 3, respectively. However, electron correlation has larger impact on linear isomers. Based on principles of minimum energy and electrophilicity, and maximum hardness, DMC indicates that Be 3 2 - cluster is aromatic.