Abstract
The anion of lithium hydride has been studied using spin-coupled valence bond theory. An accurate potential-energy curve has been calculated for the ground state of LiH– using a very compact wavefunction consisting of just 55 spatial configurations. This wavefunction is dominated by the spin-coupled configuration over the entire range of R considered. The first four spin-coupled orbitals for LiH– are remarkable similar to those for the neutral molecule. The ‘extra’ electron occupies a diffuse non-bonding s–p hybrid orbital localized on lithium and directed away from the hydrogen atom. Since this fifth orbital is spatially far removed from the others, and has small overlap integrals with them, the correlation correction to the electron affinity is small.
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Schedule a callMore From: Journal of the Chemical Society, Faraday Transactions 2
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