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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 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. 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(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
19970013359
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Patridge, 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 Inst. of Physics
Volume: 99
Issue: 8
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Report/Patent Number
NAS 1.26:203768
NASA-CR-203768
Accession Number
97N71051
Funding Number(s)
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Public Use Permitted.
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