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Basis set limit geometries for ammonia at the SCF and MP2 levels of theoryThe controversy over the Hartree-Fock bond angle of NH3 is resolved and the convergence of the geometry for the molecule as the basis set is systematically improved with both SCF and correlated MP2 wave functions. The results of the geometrical optimizations, carried out in four stages with a series of uncontracted bases sets, are shown. The obtained structure for NH3 supports the results of Radom and Rodwell (1980) that the Hartree-Fock limit angle is significantly greater than was previously believed.
Document ID
19850028574
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Defrees, D. J.
(Molecular Research Institute Palo Alto, CA, United States)
Mclean, A. D.
(IBM Research Laboratory San Jose, CA, United States)
Date Acquired
August 12, 2013
Publication Date
October 1, 1984
Publication Information
Publication: Journal of Chemical Physics
Volume: 81
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
85A10725
Funding Number(s)
CONTRACT_GRANT: NAG2-16
Distribution Limits
Public
Copyright
Other

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