Quantum functional sensitivity analysis within the log-derivative Kohn variational method for reactive scattering
- Energy and Environment Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
- Thinking Machines Corp., 245 First Street, Cambridge, Massachusetts 02142-1214 (United States)
- Department of Chemistry and Institute for Theoretical Chemistry, University of Texas, Austin, Texas 78712 (United States)
- Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)
A new approach to calculating quantum functional sensitivity maps of transition probabilities is described in this paper. This approach is based on the log-derivative version of the Kohn variational principle and is applied here to the collinear H+H[sub 2] hydrogen exchange reaction. The sensitivity maps provide detailed quantitative information about how variations in the potential energy surface affect the state-to-state transition probabilities. The key issues investigated are (i) the evolution of sensitivity structure in the 0.30--1.50 eV range of total energy; (ii) the comparison of sensitivity structure on the Porter--Karplus, the Liu--Siegbahn--Truhlar--Horowitz, and the double-many-body-expansion potential energy surfaces; and (iii) the range of linearity for first order sensitivity predictions.
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6905366
- Journal Information:
- Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 97:9; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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400201* -- Chemical & Physicochemical Properties
664300 -- Atomic & Molecular Physics-- Collision Phenomena-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CALCULATION METHODS
CHEMICAL REACTIONS
COLLISIONS
ELEMENTS
ENERGY RANGE
EV RANGE
EV RANGE 01-10
FUNCTIONALS
FUNCTIONS
HYDROGEN
MAPS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
QUANTUM MECHANICS
VARIATIONAL METHODS