Theoretical studies of the reactions and spectroscopy of radical species relevant to combustion reactions and diagnostics

Technical Report · Wed Apr 01 04:00:00 EST 1992

DOI:https://doi.org/10.2172/5523619· OSTI ID:5523619

Yarkony, D R

This report describes the use of our electronic structure algorithms to treat nonadiabatic processes relevant to combustion diagnostics and combustion reactions during the first nine months of Department of Energy grant DE-FG02-91ER14189 and outlines future work to be performed. During this period problems have been addressed in detail: (1) the possibility of using photoionization spectroscopy to detect CH{sub 3}O, (2) the lifetimes of the individual ro-vibronic levels in OH(v=3) a state that has been suggested as a fluorescence probe of OH produced in combustion environments and (3) the basic mechanism for the spin-forbidden initiating step in the Fenimore mechanism for the production of NO in flame fronts, CH(X{sup 2}{product}) + N{sub 2}(X{sup 1}{Sigma}{sub g}{sup +}) {yields} HCN(X{sup 1}{Sigma}{sup +}) + N({sup 4}S).

• Research Organization: Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Chemistry
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-91ER14189
• OSTI ID: 5523619
• Report Number(s): DOE/ER/14189-1; ON: DE92013484
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
664200 -- Spectra of Atoms & Molecules & their Interactions with Photons-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ALKOXY RADICALS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COMBUSTION
COMBUSTION KINETICS
CYANIDES
DIAGNOSTIC TECHNIQUES
DOCUMENT TYPES
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EXCITED STATES
HYDROCYANIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
IONIZATION
KINETICS
MATHEMATICAL LOGIC
METHOXY RADICALS
NITROGEN
NONMETALS
OXIDATION
PHOTOELECTRON SPECTROSCOPY
PHOTOIONIZATION
PROGRESS REPORT
RADICALS
REACTION KINETICS
ROTATIONAL STATES
SPECTROSCOPY
THERMOCHEMICAL PROCESSES
VIBRATIONAL STATES