The structure and dynamics of a recently discovered solid silane-hydrogen complex under high pressure are elucidated with first-principles molecular dynamics calculations. A structure with orientationally disordered silane and hydrogen with their centers of mass arranged in a distinctive manner are found. Natural bond orbital analysis reveals that perturbative donor-acceptor interactions between the two molecular species are enhanced by pressure. The experimentally observed anticorrelated pressure-frequency dependency is a consequence of these novel interactions. Moreover, the experimentally observed multiple Raman peaks of H2 can be explained by temporal changes in the environment due to deviations of the lattice parameters from the ideal cubic lattice.
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Yim et al. (2010) studied this question.
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