Theoretical studies of the reactions and spectroscopy of radical species relevant to combustion reactions and diagnostics. Progress report, 16 March 1992--15 March 1993

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

DOI:https://doi.org/10.2172/10133859· OSTI ID:10133859

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: USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-91ER14189
• OSTI ID: 10133859
• Report Number(s): DOE/ER/14189--3; ON: DE93010247
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
014000
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
ALGORITHMS
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
CHEMICAL REACTIONS
COAL
COMBUSTION
DIAGNOSTIC TECHNIQUES
ELECTRONIC STRUCTURE
PROGRESS REPORT
RADICALS
SPECTRA