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Theoretical investigation on the GaH molecule and its positive ion |
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| Authors: | Yuji Mochizuki Kiyoshi Tanaka |
| Affiliation: | (1) Exploratory Research Laboratory, Fundamental Research Laboratories, NEC Corporation, Miyukigaoka 34, Tsukuba, Ibaraki 305, Japan, JP;(2) Division of Natural Sciences, The University of Electro-Communications, Chofugaoka 1-5-1, Chofu, Tokyo 182, Japan, JP |
| 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. Received: 25 July 1997 / Accepted: 13 November 1997 |
| Keywords: | : Gallium monohydride Ionization potential 3d Semi-core electrons Size consistency Coupled pair approximation |
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