Theoretical characterization of the lowest three potential surfaces of HNO. I. The potential for H atom addition to NO

Journal Article · Fri Sep 01 00:00:00 EDT 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.456964· OSTI ID:5837223

Walch, S P; Rohlfing, C M

The results of complete active space SCF/multireference contracted CI(CASSCF/CCI) calculations with large atomic natural orbital (ANO) basis sets are presented for the H + NO region of the lowest three potential surfaces of HNO (/sup 1//ital A//prime/, /sup 3//ital A//double prime/, and /sup 1//ital A//double prime/). The calculations focus on the minimum energy path for H atom addition to the N end of NO and on the equilibrium geometry region of HNO and HON.

• Research Organization: ELORET Institute, Sunnyvale, California 94087 (US); Theoretical Division, Sandia National Laboratories, Livermore, California 94551-0969
• OSTI ID: 5837223
• Journal Information: J. Chem. Phys.; (United States), Vol. 91:5
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROGEN
CHEMICAL REACTION KINETICS
COMBUSTION
NITRIC OXIDE
CONFIGURATION INTERACTION
POTENTIAL ENERGY
RECOMBINATION
SELF-CONSISTENT FIELD
CHALCOGENIDES
CHEMICAL REACTIONS
ELEMENTS
ENERGY
KINETICS
NITROGEN COMPOUNDS
NITROGEN OXIDES
NONMETALS
OXIDATION
OXIDES
OXYGEN COMPOUNDS
REACTION KINETICS
THERMOCHEMICAL PROCESSES
400201* - Chemical & Physicochemical Properties
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Pyrolysis
& High-Temperature Chemistry