Multireference Configuration Interaction Study of the Reaction: H2 + BO yields H + HBO
Abstract
The reactants, transition state and products for the collinear abstraction reaction H2 + BO yields H + HBO have been studied using ab-initio MCSCF and multireference CI techniques with basis sets up to triple zeta plus double polarization quality. At the best level of theory, the reaction is calculated to be exothermic by 6.4 kcal/mole and have a zero point corrected barrier of 9.5 kcal/mole. Conventional transition state theory calculations of the rate coefficient with a tunneling correction through an Eckart barrier predict notable curvature in the Arrhenius plot over a wide temperature range. At low temperatures, this curvature is attributed to tunneling. At high temperatures, the curvature is attributed to the temperature dependence of the vibrational partition function caused by anomolously low doubly degenerate bending frequencies at the saddle point. A new and considerably more negative value of the standard heat of formation of HBO (-60 kcal/mole) is recommended. Keywords: Boron, Borides, Chemical reactions.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 1988
- Accession Number
- ADA201395
Entities
People
- Michael R Page
Organizations
- United States Naval Research Laboratory