Reactions of HBO: A Theoretical Study.

Abstract

The transient molecule HBO has been studied by ab initio theoretical electronic structure techniques. The heat of formation of this molecule is predicted to be about-60 kcal/mole, more than 10 kcal/mole lower than previous estimates. This number is arrived at independently by fourth order perturbation theory calculations and by multireference c configuration interaction (MRCI) calculations both with a double-zeta plus polarization basis set. The activation barrier for the H + HBO hydrogen atom abstraction reactions is found to be about 20 kcal/mole and this reaction is predicted to be endothermic by about 8 kcal/mole.

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Document Details

Document Type
Technical Report
Publication Date
Jul 30, 1987
Accession Number
ADA183408

Entities

People

  • Michael R Page

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Atoms
  • Chemical Reactions
  • Chemistry
  • Classification
  • Combustion
  • Fluid Dynamics
  • Heat Of Formation
  • Hydrogen
  • Military Research
  • Molecules
  • Perturbation Theory
  • Perturbations
  • Polarization
  • Propulsion Systems
  • Quantum Chemistry
  • Security
  • Transitions

Fields of Study

  • Physics

Readers

  • Quantum Chemistry

Technology Areas

  • Microelectronics