Aufbau Rules for Solvated Electron Precursors: Be(NH₃)₄^0,± Complexes and Beyond

Area of Science:

• Quantum Chemistry
• Inorganic Chemistry
• Theoretical Chemistry

Background:

• Tetra-amino beryllium complexes (Be(NH3)4^0,±) feature a central Be(NH3)4^2+ core.
• These complexes can accommodate one to three peripheral electrons.
• Understanding electron behavior in such systems is crucial for novel material design.

Purpose of the Study:

• To investigate the electronic structure and properties of tetra-amino beryllium complexes.
• To identify novel molecular entities, specifically solvated electron precursors.
• To elucidate the electron configuration rules governing these unique systems.

Main Methods:

• Ab initio calculations were performed.
• Wave function and electron-propagator methods were employed.
• Diffuse basis sets were utilized for high accuracy.

Main Results:

• A new class of molecular entities, solvated electron precursors, was identified.
• Unique Aufbau rules (1s, 1p, 1d, 2s, 1f, 2p, 2d) were observed, differing from hydrogenic models.
• The core's radial electrostatic potential accurately reproduced key ab initio findings.

Conclusions:

• Tetra-amino beryllium complexes exhibit distinct electronic behaviors.
• These complexes serve as precursors for solvated electrons, governed by novel shell models.
• Calculated properties include geometries, ionization energies, electron affinities, and excitation energies.