Theoretical study of B2H+4 and B2H4
- 15 April 1989
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 90 (8) , 4314-4319
- https://doi.org/10.1063/1.455788
Abstract
An ab initio molecular orbital study is presented of B2H+4 and B2H4 at the G1 level of theory, including correlation energy beyond fourth‐order perturbation theory and large basis sets. The B2H+4 ion is predicted to have a nonplanar doubly hydrogen‐bridged C2v structure [HB(H2)H]. For B2H4, two structures of nearly equal energy are found, confirming previous work by Mohr and Lipscomb. One is a nonplanar doubly hydrogen‐bridged structure similar to the cation and the other is a D2d H2BBH2 structure. The theoretical results suggest that the recently measured appearance potential for B2H6→B2H+4+H2+e does not correspond to the lowest energy form of B2H+4, but rather to a triply bridged isomer closely related to the most stable form of B2H+5.Keywords
This publication has 16 references indexed in Scilit:
- Theoretical study of B2H+5, B2H+6, and B2H6The Journal of Chemical Physics, 1988
- A theoretical study of the energies of BHn compoundsThe Journal of Chemical Physics, 1988
- 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
- A theoretical investigation of the nuclear and electronic structure of some XYHn(q) small molecules and ionsJournal of Molecular Structure: THEOCHEM, 1987
- Structures and energies of diborane(4)Inorganic Chemistry, 1986
- Ab initio study of additivity. 2Inorganic Chemistry, 1985
- Diborane(4) (B2H4): the boron hydride analog of ethyleneJournal of the American Chemical Society, 1981
- 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