Spin Densities in Alkali-Metal—Ammonia Solutions

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Abstract
Wavefunctions for the alkali metal monomers of Li, Na, Rb, and Cs in liquid ammonia are calculated using a multipole expansion potential. The wavefunctions are made orthogonal to molecular orbital wavefunctions for the ammonia molecules surrounding the metal ion and spin densities at the metal, nitrogen, and hydrogen nuclei are calculated. A model is proposed for the cavity species which is exactly soluble within the same approximation. Spin densities are evaluated at nitrogen and hydrogen nuclei following orthogonalization to wavefunctions of ammonia molecules on the periphery of the cavity. Orthogonalization produces a large enhancement of spin density at nitrogen and a corresponding decrease in spin density occurs at hydrogen due to a node in the wavefunction produced by orthogonalization. The calculated spin density at the metal nucleus of the monomer and at nitrogen of the cavity species are in good agreement with experimental values. An explanation for the negative spin density at the protons is proposed.

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