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Quantum chemical calculation of the equilibrium structures of small metal atom clustersMetal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.
Document ID
19820023201
Acquisition Source
Legacy CDMS
Document Type
Contractor Report (CR)
Authors
Kahn, L. R. (Battelle Columbus Labs. OH, United States)
Date Acquired
September 4, 2013
Publication Date
August 11, 1982
Subject Category
Atomic And Molecular Physics
Report/Patent Number
NAS 1.26:169250
NASA-CR-169250
Accession Number
82N31077
Funding Number(s)
CONTRACT_GRANT: NSG-2027
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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