B+(1S)+H2 Yields BH+(2Sigma) + H: A Woodward-Hoffman Forbidden Ion- Molecule Reaction
Abstract
The reaction of Boron (+) (1S) with Hydrogen on the ground potential energy surface is examined using ab initio electronic structure methods. A weakly bound T-shaped B(+)...H2 complex of C2v symmetry is found to lie 855 /cm below the B(+) + H2 reactant energy. Its H-H internuclear distance is only slightly distorted from that of of H2; the B-H distance is much longer than the covalent bond length in BH(+). Further along the reaction coordinate is found a narrow entrance valley characterized by strong B(+)-to-H2 inter-reactant forces but very small distortion of the H-H bond length or the H-H vibrational frequency. As one proceeds further up this valley, a geometry is reached at which the asymmetric distortion mode (of b2 symmetry) develops negative curvature. Similarities and differences among reactions of the isoelectronic Beryllium, B(+), and Lithium(-) with H2 are also discussed.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 17, 1991
- Accession Number
- ADA235885
Entities
People
- Jack Simons
- Jeff Nichols
- Maciej Gutowski
- Samuel J. Cole
Organizations
- University of Utah