DID YOU KNOW? DTIC has over 3.5 million final reports on DoD funded research, development, test, and evaluation activities available to our registered users. Click HERE
to register or log in.
Reactions of HBO: A Theoretical Study.
Technical rept. Oct 86-Oct 87,
NAVAL RESEARCH LAB WASHINGTON DC
Pagination or Media Count:
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 kcalmole, more than 10 kcalmole 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 kcalmole and this reaction is predicted to be endothermic by about 8 kcalmole.
APPROVED FOR PUBLIC RELEASE