Metal-ammonia complexes disclose a secret periodic table of solvated electron precursors
Miliordos, Evangelos
Loading…
Permalink
https://hdl.handle.net/2142/100800
Description
Title
Metal-ammonia complexes disclose a secret periodic table of solvated electron precursors
Author(s)
Miliordos, Evangelos
Issue Date
2018-06-21
Keyword(s)
Electronic structure, potential energy surfaces
Abstract
Metal-ammonia complexes, [M(NH3)4] 0,±, are shown theoretically to have a M(NH3) x+ 4 positively charged core with one, two, or three outer electrons orbiting in its periphery. Our results reveal a new class of molecular entities (solvated electron precursors) which host outer electrons resembling atoms. The observed electronic shell model (1s, 1p, 1d, 2s, 1f, 2p, 2d) differs from that of the hydrogen-like model and resembles the jellium or nuclear shell model. This fact is attributed to the different effective electrostatic potential experienced by the outer electrons. Multi-reference and propagator approaches combined with diffuse basis sets are employed to calculate accurate geometries, ionization energies, electron affinities and vertical excitation energies. Our results are expected to trigger the interest of the experimental spectroscopy community.
Use this login method if you
don't
have an
@illinois.edu
email address.
(Oops, I do have one)
IDEALS migrated to a new platform on June 23, 2022. If you created
your account prior to this date, you will have to reset your password
using the forgot-password link below.
