1. Department of Chemistry and Chemical Biology, Cornell University, Baker Laboratory, Ithaca, NY 14853 (USA);2. Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR (UK)
Abstract:
A detailed molecular orbital (MO) analysis of the structure and electronic properties of the great variety of species in lithium–ammonia solutions is provided. In the odd‐electron, doublet states we have considered: e?@(NH3)n (the solvated electron, likely to be a dynamic ensemble of molecules), the Li(NH3)4 monomer, and the Li(NH3)4+ ? e?@(NH3)n] ion‐pairs, the Li 2s electron enters a diffuse orbital built up largely from the lowest unoccupied MOs of the ammonia molecules. The singly occupied MOs are bonding between the hydrogen atoms; we call this stabilizing interaction H
