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Diagrammatic perturbation theory - N2 X1 Sigma/plus/gThe diagrammatic many-body perturbation theory is used to calculate the correlation energy of the nitrogen molecule in its electronic ground state. Using the algebraic approximation, the energy is evaluated through third order, including all many-body effects. (2/1) Pade approximants and variational upper bounds are constructed. For one of the perturbation expansions considered, the (2/1) Pade approximant leads to the recovery of 79.5 percent of the empirical correlation energy, while the variational upper bound recovers 72.0 percent. Three-body effects are examined in some detail. The relationships with previous work on N2 are discussed.
Document ID
19770063738
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Wilson, S.
(NASA Goddard Institute for Space Studies New York, N.Y., United States)
Silver, D. M.
(Johns Hopkins University Laurel, Md., United States)
Date Acquired
August 9, 2013
Publication Date
August 15, 1977
Publication Information
Publication: Journal of Chemical Physics
Volume: 67
Subject Category
Atomic And Molecular Physics
Accession Number
77A46590
Funding Number(s)
CONTRACT_GRANT: NSF CHE-76-11359
CONTRACT_GRANT: N00017-72-C-4401
Distribution Limits
Public
Copyright
Other

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