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On the dissociation energy of Mg2The bonding in the X 1Sigma(+)g state of Mg2 is investigated using near-complete valence one-particle Slater and Gaussian basis sets containing up to h functions. It is shown that the four-electron complete CI limit can be approached using a sequence of either second-order CI (SOCI) or interacting correlated fragment (ICF) calculations. At the valence level, the best estimate of the dissociation energy D(e) was 464/cm. This is a lower limit and is probably within 5/cm of the complete basis value.
Document ID
19900046110
Acquisition Source
Legacy CDMS
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)
Pettersson, Lars G. M.
(Stockholm, Universitet Sweden)
Mclean, A. D.
(NASA Ames Research Center Moffett Field, CA, United States)
Liu, Bowen
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 14, 2013
Publication Date
May 1, 1990
Publication Information
Publication: Journal of Chemical Physics
Volume: 92
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
90A33165
Funding Number(s)
CONTRACT_GRANT: NCC2-449
Distribution Limits
Public
Copyright
Other

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