Abstract
Tetra-amino beryllium complexes and ions, Be(NH3)40,±, have a tetrahedral Be(NH3)42+ core with one, two, or three outer electrons orbiting its periphery. Our calculations reveal a new class of molecular entities, solvated electron precursors, with Aufbau rules (1s, 1p, 1d, 2s, 1f, 2p, 2d) that differ from their familiar hydrogenic counterparts and resemble those of jellium or nuclear-shell models. The core's radial electrostatic potential suffices to reproduce the chief features of the ab initio results. Wave function and electron-propagator methods combined with diffuse basis sets are employed to calculate accurate geometries, ionization energies, electron affinities, and excitation energies.
| Original language | English |
|---|---|
| Pages (from-to) | 84-88 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 9 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 4 2018 |
Funding
I.R.A., S.N.K., and E.M. are indebted to Auburn University for financial support. We are grateful to Professor James E. Jackson, Michigan State University, for the valuable discussions that triggered the present study. J.V.O. acknowledges the support of the National Science Foundation through Grant CHE-1565760 to Auburn University. This work was completed in part with resources provided by the Auburn University Hopper Cluster. I.R.A. S.N.K., and E.M. are indebted to Auburn University for financial support. We are grateful to Professor James E. Jackson Michigan State University, for the valuable discussions that triggered the present study. J.V.O. acknowledges the support of the National Science Foundation through Grant CHE-1565760 to Auburn University. This work was completed in part with resources provided by the Auburn University Hopper Cluster.