Accession Number : ADA183408
Title : Reactions of HBO: A Theoretical Study.
Descriptive Note : Technical rept. Oct 86-Oct 87,
Corporate Author : NAVAL RESEARCH LAB WASHINGTON DC
Personal Author(s) : Page,Michael
PDF Url : ADA183408
Report Date : 30 Jul 1987
Pagination or Media Count : 7
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.
Descriptors : *HEAT OF FORMATION, *HYDROGEN, *HEAT OF FORMATION, *HYDROGEN, ACTIVATION, ATOMS, BARRIERS, ELECTRONICS, INTERACTIONS
Subject Categories : Inorganic Chemistry
Distribution Statement : APPROVED FOR PUBLIC RELEASE