Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/5500

Title

Valence space electron momentum spectroscopy of diborane

Author(s)

Wang, Feng;  Pang, Wenning;  Huang, Ming

Abstract

A non-classical mechanism of binding in diborane (B2 H 6) is derived quantum-mechanically (B3LYP/6-311++G**) using a dual-space analysis. High-resolution binding-energy spectra of diborane, generated using an outer-valence Green's-function and density-functional theory with a statistical average of model orbital potentials (SAOP), agree satisfactorily with experiment. Electron-correlation energies of diborane produce orbital-based variations in ionization energy in the valence space, but with negligible impact on the shape of only ag symmetry orbitals as indicated in momentum space. The present work indicates quantitatively that (a) the pair of three-centre banana-shaped BHbB bonds are more accurately described as one diamond-shaped bond with BHbBHb, (b) all bonds in diborane are electron-deficient including the four equivalent BHt bonds, (c) there is no pure BB bond but contributions from all valence orbitals form an unconventional electron-deficient BB bond, and (d) only two innermost valence orbitals - 2ag and 2b1u - are sp2-hybridized and no evidence indicates other valence orbitals of diborane to be hybridized.

Publication type

Journal article

Research centre

Swinburne University of Technology. Faculty of Information and Communication Technologies. Centre for Molecular Simulation

Source

Journal of Electron Spectroscopy and Related Phenomena, Vol. 151, no. 3 (2006), p. 215-223

Publication year

2006

Keyword(s)

Density-functional theory;  Diborane electronic structure;  Dual-space analysis;  Electron-momentum spectroscopy;  Electron-propagator calculations

Publisher

Elsevier BV

Format

215-223

ISSN

0368-2048

Publisher URL

http://dx.doi.org/10.1016/j.elspec.2006.01.003

Copyright

Copyright © 2006 Elsevier B.V. All rights reserved.

Peer reviewed