Theoretical study of the energy of hypofluorous acid, HOF

Journal Article · Tue Feb 28 19:00:00 EST 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.455934· OSTI ID:6549679

Pople, J A; Curtiss, L A

An ab initio molecular orbital study of the dissociation energy of HOF based on the newly developed G1 method is presented. The results indicate that the value of ..delta..H/sup circle-open//sub f//sub 0/ of gaseous HOF derived by Berkowitz, Appelman, and Chupka should be reexamined and that the best experimentally derived value of ..delta..H/sup circle-open//sub f//sub 0/ of HOF is -19.9 kcal/mol, corresponding to a dissociation energy D/sub 0/(HO--F) of 47.5 kcal/mol.

• Research Organization: Chemistry Department, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213
• OSTI ID: 6549679
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
DISSOCIATION ENERGY
ENERGY
ENTHALPY
FORMATION HEAT
HYDROGEN COMPOUNDS
HYPOFLUOROUS ACID
INORGANIC ACIDS
MOLECULAR ORBITAL METHOD
PHYSICAL PROPERTIES
REACTION HEAT
THERMODYNAMIC PROPERTIES