Theoretical study of B2H+5, B2H+6, and B2H6
- 15 October 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (8) , 4875-4879
- https://doi.org/10.1063/1.455656
Abstract
A theoretical study is presented of B2H+5,B2H+6, and B2H6 at a high level of theory, including correlation energy beyond fourth-order perturbation theory and large basis sets. The B2H+5 ion is predicted to have a triply hydrogen-bridged structure, with a calculated appearance potential in agreement with a recently measured value by photoionization. The most stable B2H+6 ion found corresponds to a very weakly bound complex between B2H+5 and H, likely to exist only in a metastable state.Keywords
This publication has 17 references indexed in Scilit:
- A theoretical study of the energies of BHn compoundsThe Journal of Chemical Physics, 1988
- Theoretical thermochemistry. 4. Ionization energies and proton affinities of AHn species (A = lithium to boron and sodium to aluminum): geometries and enthalpies of formation of their cationsThe Journal of Physical Chemistry, 1988
- Theoretical thermochemistry. 3. A modified procedure for ionization energies of AHn speciesThe Journal of Physical Chemistry, 1987
- Dimerization energy of boraneThe Journal of Physical Chemistry, 1987
- Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactionsThe Journal of Physical Chemistry, 1987
- Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn species (A = C to F and Si to Cl); heats of formation of their cationsThe Journal of Physical Chemistry, 1987
- Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl)The Journal of Physical Chemistry, 1985
- Ab initio study of additivity. 2Inorganic Chemistry, 1985
- The floating spherical gaussian orbital model and shape of B2H5 ionInternational Journal of Quantum Chemistry, 1977
- The electronic structure of the B2H 5 + ionTheoretical Chemistry Accounts, 1972