Excited Molecules and Clusters in Solid Media. Hydrogen and Tetrahydrogen in Ionic Crystals

摘要

We present accurate results from full CI calculations on ground and excited states of H2 and (H2) 2 embedded in AgF and RbI solids. It is found that the effect of these crystals on the spectra and on the energy surface characteristics is considerable. This finding suggests that, with a suitable selection of solid media, it may become possible to manipulate substantially the electronic spectroscopy and the energy storage and dissipation of certain classes of molecules and clusters. During the past few years, research in our Institute has dealt with the structure and properties of chemically bound excited clusters (CBEC). The existence of this class of species and the development of a theory which makes prediction and accurate calculations feasible, was first proposed in relation to tetrahydrogen, (H2)2, and polyhydrogen, (H2)n, and to the rare gas dihydrides. Recently, this theory - called the maximum ionicity excited state (MIES) theory - was applied to the prediction of the (H2O)2 CBEC. Reprints. (jes)