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Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactionsImproved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.
Document ID
19910071468
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Mielke, Steven L. (Minnesota Univ. Minneapolis, MN, United States)
Truhlar, Donald G. (Minnesota, University Minneapolis, United States)
Schwenke, David W. (NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 14, 2013
Publication Date
October 15, 1991
Publication Information
Publication: Journal of Chemical Physics
Volume: 95
ISSN: 0021-9606
Subject Category
ATOMIC AND MOLECULAR PHYSICS
Distribution Limits
Public
Copyright
Other