Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)
10.1063/1.456999
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The molecular structure of both the neutral and negatively charged diatomic and triatomic systems containing the Cu, Ag, and Au metals are determined from ab initio calculations. For the neutral triatomic systems, the lowest energy structure is found to be triangular. The relative stability of the 2A1 and 2B2 structures can be predicted simply by knowing the constituent diatomic bond distances and atomic electron affinities (EAs). The lowest energy structure is linear for all of the negative ions. For anionic clusters containing Au, the Au atom(s) preferentially occupy the terminal position(s). The EAs of the heteronuclear systems can be predicted relatively accurately from a weighted average of the corresponding homonuclear systems. Although the theoretical EAs are systematically too small, accurate predictions for the EAs of the triatomics are obtained by uniformly scaling the ab initio results using the accurate experimental EA values available for the atoms and homonuclear diatomics.

Bibliography

Bauschlicher, C. W., Langhoff, S. R., & Partridge, H. (1989). Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au). The Journal of Chemical Physics, 91(4), 2412–2419.

Authors 3
  1. Charles W. Bauschlicher (first)
  2. Stephen R. Langhoff (additional)
  3. Harry Partridge (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 5:42 a.m.)
Indexed 3 months, 2 weeks ago (May 12, 2025, 6:43 a.m.)
Issued 36 years ago (Aug. 15, 1989)
Published 36 years ago (Aug. 15, 1989)
Published Print 36 years ago (Aug. 15, 1989)
Funders 0

None

@article{Bauschlicher_1989, title={Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)}, volume={91}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.456999}, DOI={10.1063/1.456999}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bauschlicher, Charles W. and Langhoff, Stephen R. and Partridge, Harry}, year={1989}, month=aug, pages={2412–2419} }