Diphosphene and diphosphinylidene.

Abstract

The equilibrium structures of P(2)H(2) isomers and the associated isomerization transition states have been investigated systematically starting from self-consistent-field theory and proceeding to coupled cluster methods using a wide range of basis sets. For each structure, the geometry, energy, dipole moment, harmonic vibrational frequencies, and infrared… (More)
DOI: 10.1021/jp904028a

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