Valence space electron momentum spectroscopy of diborane

摘要: A non-classical mechanism of binding in diborane (B2H6) is derived quantum-mechanically (B3LYP/6-311++G**) using a dual-space analysis. High-resolution binding-energy spectra diborane, generated an outer-valence Green’s-function and density-functional theory with statistical average model orbital potentials (SAOP), agree satisfactorily experiment. Electron-correlation energies produc e orbital-based variations ionization energy the valence space, but negligible impact on shape only g symmetry orbitals as indicated momentum space. The present work indicates quantitatively that (a) pair three-centre banana-shaped B Hb bonds are more accurately described one diamond-shaped bond Hb, (b) all electron-deficient including four equivalent Ht bonds, (c) there no pure contributions from form unconventional bond, (d) two innermost – 2ag 2b1u sp 2 -hybridized evidence other to be hybridized.