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

Report Date:

1987-07-30

Pagination or Media Count:

7.0

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 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.

Descriptors:

• *HEAT OF FORMATION
• *HYDROGEN
• *HEAT OF FORMATION
• *HYDROGEN
• ACTIVATION
• ATOMS
• BARRIERS
• ELECTRONICS
• INTERACTIONS

Subject Categories:

• Inorganic Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE