Aufbau Rules for Solvated Electron Precursors:
The case of Be(NH3)40±
Isuru R. Ariyarathna, Shahriar Khan, Filip Pawłowski, Joseph Vincent Ortiz, and Evangelos Miliordos
Department of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849
Email: ira0002@auburn.edu
Neutral and charged species of Be(NH3)4 were studied employing high level ab initio methods. Be(NH3)4 0± complexes contain Be2+(NH3)4 core with one, two, and three solvated electrons orbiting in the periphery. The outer electrons of these species are found to occupy atomic type orbitals. The observed shell model describing the low lying electronic states of the titled beryllium-ammonia clusters is different from that of hydrogen-like atoms. The disclosed Aufbau rule: 1s, 1p, 1d, 2s, 1f, 2p, 2d, is closer to the jellium or nuclear shell model. Accurate optimal structures, excitation energies, ionization energies, electron affinities, and energetics of several electronic states of Be(NH3)4 will be discussed in detail.