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A global potential energy surface for ArH2We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.
Document ID
19930006169
Acquisition Source
Legacy CDMS
Document Type
Other
Authors
Schwenke, David W.
(NASA Ames Research Center Moffett Field, CA., United States)
Walch, Stephen P.
(Eloret Corp. Palo Alto, CA., United States)
Taylor, Peter R.
(Eloret Corp. Palo Alto, CA., United States)
Date Acquired
September 6, 2013
Publication Date
August 25, 1992
Publication Information
Publication: Eloret Corp., Computed Potential Energy Surfaces for Chemical Reactions
Subject Category
Inorganic And Physical Chemistry
Accession Number
93N15358
Funding Number(s)
CONTRACT_GRANT: NCC2-371
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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