DOI: 10.1063/1.438430. Molecular bonding in Group IIA dimers Be2

Molecular bonding in Group IIA dimers Be2–Ba2

10.1063/1.438430

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Binding energy curves for low-lying states of Group IIa dimers Be2–Ba2 have been calculated using the local spin-density functional formalism. Where band spectroscopic data are available (Mg2, Ca2), the agreement with experiment is generally good. Bonding trends across the series show some remarkable irregularities, which correlate well with trends in the corresponding bulk materials but which do not follow the trend in the atomic polarizabilities. In the density functional picture, the binding in the Σg+1 states is due to sp- and sd -hybridization resulting from the overlap of charge densities on neighboring atoms. Further experimental work, particularly on Be2 and Sr2, is necessary to clarify the nature of bonding in these systems.

Bibliography

Jones, R. O. (1979). Molecular bonding in Group IIA dimers Be2âBa2. The Journal of Chemical Physics, 71(3), 1300â1308.

Authors 1

R. O. Jones (first)

References 53 Referenced 155

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 4:39 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:02 p.m.)
Indexed	1 month, 2 weeks ago (July 2, 2025, 12:53 p.m.)
Issued	46 years ago (Aug. 1, 1979)
Published	46 years ago (Aug. 1, 1979)
Published Print	46 years ago (Aug. 1, 1979)

Funders 0

None

BibTeX

@article{Jones_1979, title={Molecular bonding in Group IIA dimers Be2–Ba2}, volume={71}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438430}, DOI={10.1063/1.438430}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jones, R. O.}, year={1979}, month=aug, pages={1300–1308} }

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