Revisiting the beryllium bonding interactions from energetic and wavefunction perspectives

Abstract

Not too much is known about the beryllium bonding interactions. Here, the total energy partition schemes as well as DFT-SAPT are used to explore the origin and nature of the beryllium bonds from an energetic point of view. In addition, Shannon entropy and Fisher information, which are based upon the electron probability density, rather than the shape function, are adopted to dissect the impact resulted from a wavefunction perspective. Results reveal that the electrostatic potential largely causes the formation of beryllium bonds. Moreover, there are strong linear relationships between atomic Shannon entropy and Fisher information of Be atoms, which can aid to distinguish the different sources of noncovalent weak interactions.