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The dissociation energy of N2The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the most elaborate multireference CI (configuration interaction) wave functions and largest basis sets currently feasible, it is possible to obtain agreement to within about 2 kcal/mol, or 1 percent of the dissociation energy. At this level it is necessary to account for core-valence correlation effects and to include up to h-type functions in the basis. The effect of i-type functions, the use of different reference configuration spaces, and basis set superposition error were also investigated. After discussing these results, the remaining sources of error in our best calculations are examined.
Document ID
19900046265
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Almlof, Jan
(Minnesota Univ. Minneapolis, MN, United States)
Deleeuw, Bradley J.
(Minnesota, University Minneapolis, United States)
Taylor, Peter R.
(NASA Ames Research Center Moffett Field; ELORET Institute, Sunnyvale, CA, United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Siegbahn, Per
(Institute for Theoretical Physics Stockholm, Sweden)
Date Acquired
August 14, 2013
Publication Date
January 1, 1989
Publication Information
Publication: International Journal of Quantum Chemistry, Quantum Chemistry Symposium
Volume: 23
ISSN: 0161-3642
Subject Category
Atomic And Molecular Physics
Accession Number
90A33320
Funding Number(s)
CONTRACT_GRANT: NCC2-371
CONTRACT_GRANT: NSF CHE-86-10809
Distribution Limits
Public
Copyright
Other

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