A theoretical study of the energies of BHn compounds
- 1 July 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (1) , 614-615
- https://doi.org/10.1063/1.455457
Abstract
A study of the energies of BHn compounds (n=1–3), cations and neutrals, using high levels of ab initio molecular orbital theory, including correlation effects beyond fourth-order perturbation theory, is presented. The appearance potentials of BH+, BH+2, and BH+3 are in good agreement with experiment. The results suggest that the experimental dissociation energy and ionization potential of BH may be in error.Keywords
This publication has 10 references indexed in Scilit:
- Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cationThe Journal of Chemical Physics, 1988
- Photoionization studies of (BH3)n (n=1,2)The 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
- Quadratic configuration interaction. A general technique for determining electron correlation energiesThe Journal of Chemical Physics, 1987
- Dimerization energy of boraneThe 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
- PNO–CI and CEPA studies of electron correlation effects. IV. Ionization energies of the first and second row diatomic hydrides and the spectroscopic constants of their ionsThe Journal of Chemical Physics, 1977
- On the spectrum of BH in the near ultravioletJournal of Molecular Spectroscopy, 1967
- Direct Detection of the Borane Molecule and the Boryl Radical by Mass SpectrometryJournal of the American Chemical Society, 1964
- The absorption spectrum of BH and BD in the vacuum ultravioletJournal of Molecular Spectroscopy, 1964