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Quantum chemical calculation of the equilibrium structures of small metal atom clusters

Author
Kahn, L. R.
Published
Aug 11, 1982.
Physical Description
1 electronic document
Online Version

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Unclassified, Unlimited, Publicly available.
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Summary
Metal 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.
Other Subject(s)
Collection
NASA Technical Reports Server (NTRS) Collection.
Note
Document ID: 19820023201.
Accession ID: 82N31077.
NAS 1.26:169250.
NASA-CR-169250.
Terms of Use and Reproduction
No Copyright.
View MARC record | catkey: 15715107