Published October 15, 1988
| Version v1
Journal article
Theoretical study of B2H+5, B2H+6, and B2H6
Creators
- 1. Argonne National Laboratory, Chemical Technology Division/Materials Science Program, Argonne, Illinois 60439-4837
Description
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
Additional details
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 89
- Journal Issue
- 8
- Series
- J. Chem. Phys.
- Journal Page Range
- 4875-4879
- ISSN
- 0021-9606
- CODEN
- JCPSA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 20000274
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BORANES; DIMERS; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; MOLECULAR IONS; PHOTOIONIZATION
- Descriptors DEC
- BORON COMPOUNDS; CHARGED PARTICLES; CORRELATIONS; HYDRIDES; HYDROGEN COMPOUNDS; IONIZATION; IONS