Abstract
The gallium monohydride (GaH) molecule and its positive ion were theoretically investigated by abinitio molecular orbital calculations with a flexible basis set including g-type functions on the Ga atom. Electron correlations among not only the valence electrons of Ga 4s4p and H 1s but also the semi-core electrons of Ga 3d were incorporated by a size-consistent scheme of the coupled pair approximation. The contribution of the 3d electron correlation was found to be considerable on spectroscopic constants of both GaH and GaH+, especially on the bond length.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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