Theoretical spectroscopic constants of the GaN molecule

descriptionPublicationkeyboard_double_arrow_right Article 24 Mar 1999Publisher:Springer Science and Business Media LLCJournal:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), volume 101, pages 292-296 (issn: 1432-881X, eissn: 1432-2234,

Copyright policy )

Authors: Yuji Mochizuki; Kiyoshi Tanaka;

doi: 10.1007/s002140050443

Theoretical spectroscopic constants of the GaN molecule

- Summary
- Metrics

Abstract

Fourth-order multi-reference coupled pair approximation (MRCPA-4) calculations were performed to predict spectroscopic constants of the gallium nitride (GaN) diatomic molecule. The calculations showed that the ground state is 3Σ− but that the 3Π state is low lying and separated from the former by 0.5 eV. The contribution of the correlations among the Ga 3d semi-core electrons was found to be crucial for a quantitative description of the molecule.

Related Organizations

Impact byBIP!

	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).	10
	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.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Top 10%