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Ab initio Potential Energy Surface for H-H2Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.
Document ID
19970015323
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Stallcop, James R.
(NASA Ames Research Center Moffett Field, CA United States)
Levin, Eugene
(Eloret Corp. Palo Alto, CA United States)
Date Acquired
August 17, 2013
Publication Date
October 15, 1993
Publication Information
Publication: J. Chem. Phys.
Publisher: American Institute of Physics
Volume: 99
Issue: 8
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Report/Patent Number
NASA-TM-112689
NAS 1.15:112689
Accession Number
97N71329
Funding Number(s)
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Public Use Permitted.
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