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Comparison of the bonding between ML(+) and ML2(+) (M = metal, L = noble gas)Ab initio calculations are reported of the spectroscopic constants for the low-lying states of the molecular ions ML2(+), where M = Li, Na, Mg, V, Fe, Co, Ni and Cu, and where L is usually Ar. Comparison with existing analogous calculations on the ML(+) ions shows how the bonding and binding energy change with the addition of a second noble gas atom. The second binding energy is predicted to be essentially the same as the first for the Li, Na, Mg, and V ions, but larger for the Fe, Co, Ni and Cu ions. The binding energies of the transition metal noble gas ions are not accurately predicted at the SCF level, because correlation is required to describe their M(0)Ln(+) character. All trends can be explained in terms of promotion and hybridization on the metal ion.
Document ID
19900046269
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 14, 2013
Publication Date
January 12, 1990
Publication Information
Publication: Chemical Physics Letters
Volume: 165
ISSN: 0009-2614
Subject Category
Inorganic And Physical Chemistry
Accession Number
90A33324
Distribution Limits
Public
Copyright
Other

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