Published October 15, 1989
| Version v1
Journal article
Theroretical study of B2H+3, B2H+2, and B2H+
Creators
- 1. Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439-4837 (USA)
- 2. Chemistry Department, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213
Description
An ab initio molecular orbital study is presented of B2H+3, B2H+2, and B2H+ at the G1 level of theory, including correlation energy beyond fourth-order perturbation theory and large basis sets. The structures of these ions are found to contain no hydrogen bridges in contrast to the previously studied ions (B2H+6, B2H+5, and B2H+4) in this series. Good agreement is found with a recent photoionization measurement of the appearance potentials of the B2H+3 and B2H+2 ions from B2H6
Additional details
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 91
- Journal Issue
- 8
- Series
- J. Chem. Phys.
- Journal Page Range
- 4809-4812
- ISSN
- 0021-9606
- CODEN
- JCPSA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 21015964
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BORANES; CATIONS; ELECTRONIC STRUCTURE; MOLECULAR IONS; MOLECULAR ORBITAL METHOD; MOLECULAR STRUCTURE; PHOTOIONIZATION
- Descriptors DEC
- BORON COMPOUNDS; CHARGED PARTICLES; HYDRIDES; HYDROGEN COMPOUNDS; IONIZATION; IONS