Accession Number:

ADA235885

Title:

B+(1S)+H2 Yields BH+(2Sigma) + H: A Woodward-Hoffman Forbidden Ion- Molecule Reaction

Descriptive Note:

Technical rept. Dec 1990-Mar 1991

Corporate Author:

UTAH UNIV SALT LAKE CITY DEPT OF CHEMISTRY

Report Date:

1991-04-17

Pagination or Media Count:

18.0

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.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE