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.
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