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

Technical Report · Mon Mar 01 04:00:00 EST 1993

DOI:https://doi.org/10.2172/7095184· OSTI ID:7095184

Yarkony, D R

This report describes work performed as part of Department of Energy grant DE-FGO2-91ER14189 during the period 16 March 1992--15 March 1993 and outlines directions for future research. During this period we have developed a new method for determining points on the surface of intersection of two potential energy surfaces corresponding to states of distinct spin-multiplicity. This approach allows any number of geometrical parameters to be fixed while the remainder are optimized to minimize the energy of the point on the crossing surface. This algorithm will significantly enhance our ability to characterize spin-forbidden electronically nonadiabatic processes.

• 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: 7095184
• Report Number(s): DOE/ER/14189-3; ON: DE93010247
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
014000* -- Coal
Lignite
& Peat-- Combustion
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALGORITHMS
CARBONACEOUS MATERIALS
CHEMICAL REACTIONS
COAL
COMBUSTION
DIAGNOSTIC TECHNIQUES
DOCUMENT TYPES
ELECTRONIC STRUCTURE
ENERGY SOURCES
FOSSIL FUELS
FUELS
MATERIALS
MATHEMATICAL LOGIC
OXIDATION
PROGRESS REPORT
RADICALS
SPECTRA
THERMOCHEMICAL PROCESSES