Ab initio calculations of the minimum energy path in the doublet surface for the reaction N(/sup 4/S)+O/sub 2/(/sup 3/. sigma. /sup -//sub g/). -->. NO(/sup 2/Pi/sub u/) +O(/sup 3/P)

Journal Article · Thu Sep 15 00:00:00 EDT 1977 · J. Chem. Phys.; (United States)

OSTI ID:7316937

Benioff, P A; Das, G; Wahl, A C

Ab initio MCSCF+CI calculations of the minimum energy path in the doublet surface for the N(/sup 4/S)+O/sub 2/(/sup 3/..sigma../sup -//sub g/) ..-->..NO(/sup 2/Pi/sub u/)+O(/sup 3/P) reaction were carried out using a 4-31 G basis set. The minimum path was calculated to pass through a bent N--O--O /sup 2/A' transition complex with a barrier of 21.7 kcal/mole. A high barrier was found for the doublet C/sub 2v/ approach of N(/sup 4/S) to O/sub 2/(/sup 3/..sigma../sup -//sub g/). Two distinct regions of orbital transformations, given by the MCSCF calculations were found along the minimum energy path.

• Research Organization: Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
• OSTI ID: 7316937
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 67:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHALCOGENIDES
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
CRYOGENIC FLUIDS
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
NITROGEN
NITROGEN COMPOUNDS
NITROGEN OXIDES
NONMETALS
OXIDES
OXYGEN
OXYGEN COMPOUNDS
POTENTIAL ENERGY