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Valence Levels of Beryllium Oxide

Authors: Verhaegen, Georges; Richards, WG Graham;

Valence Levels of Beryllium Oxide

Abstract

The low-lying valence levels of BeO, are calculated by the LCAO MO SCF method in order to ascertain the nature of the ground state of the molecule. Calculations of excited states using virtual orbitals are found to be inconclusive. Better results are found by doing variational calculations on three low-lying configurations for a series of internuclear distances, employing a large basis set and data on differences in molecular correlation energies between the various configurations. The calculations indicate a closed-shell 1Σ+ ground state. Spectroscopic constants are derived for this and other valence states. An unobserved 3Σ+—3Π transition is predicted to lie in the infrared region at about 9000 Å. The lowest-lying excited state is a 3Π. This level is shown to lie sufficiently high with respect to the ground state so as not to require an alteration of the published dissociation energy.

Country
Belgium
Related Organizations
Keywords

Physico-chimie générale, Physique, Chimie théorique, Astronomie

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Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
53
Average
Top 10%
Top 10%
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