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

Published:: Washington, D.C. : United States. Dept. of Energy, 1993.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description:: 10 pages : digital, PDF file
Additional Creators:: Johns Hopkins University, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary:

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.

Report Numbers:

E 1.99:doe/er/14189--3
doe/er/14189--3

Subject(s):

Other Subject(s):

Note:

Published through SciTech Connect.
03/01/1993.
"doe/er/14189--3"
"DE93010247"
Yarkony, D.R.

Type of Report and Period Covered Note:

Annual; 01/01/1992 - 12/31/1993

Funding Information:

FG02-91ER14189

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