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Effective core potentials for the cadmium and mercury atomsAb initio effective core potentials have been obtained for the cadmium and mercury atoms by the methods of Kahn et al. (1976). Both two and twelve valence electron representations of Cd and Hg were tested for various atom state-configurations by comparison with all-electron calculations. The generated potentials were used to obtain the equilibrium bond distances and molecular binding energies for the dichloride and dimethyl compounds of both atoms from single and optimum-double configuration self-consistent field calculations.
Document ID
19780053653
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Basch, H.
(Brookhaven National Lab. Upton, NY, United States)
Newton, M. D.
(Brookhaven National Laboratory Upton, N.Y., United States)
Jafri, J.
(NASA Langley Research Center Hampton, Va., United States)
Moskowitz, J. W.
(Brookhaven National Lab. Upton, NY, United States)
Topiol, S.
(New York University New York, N.Y., United States)
Date Acquired
August 9, 2013
Publication Date
May 1, 1978
Publication Information
Publication: Journal of Chemical Physics
Volume: 68
Subject Category
Atomic And Molecular Physics
Accession Number
78A37562
Distribution Limits
Public
Copyright
Other

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