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Theoretical investigation of the GaF molecule and its positive ion

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Abstract.

Coupled pair approximation and configuration interaction calculations were carried out on the gallium fluoride molecule and its positive ion with flexible basis sets. Spectroscopic constants of these species were examined in detail through step-wise extensions of correlating space. The contribution from correlations of the semi-core 3d electrons in Ga was found to be sizable. The bonding character was revealed to be highly ionic even for the positive ion.

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Authors and Affiliations

  1.  Exploratory Research Laboratory, Fundamental Research Laboratories, NEC Corporation, Miyukigaoka 34, Tsukuba, Ibaraki 305, Japan, , , , , , JP

    Yuji Mochizuki

  2.  Division of Natural Sciences, The University of Electro-Communications, Chofugaoka 1-5-1, Chofu, Tokyo 182-8585, Japan, , , , , , JP

    Kiyoshi Tanaka

Authors
  1. Yuji Mochizuki
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  2. Kiyoshi Tanaka
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Received: 13 June 1998/Accepted: 28 August 1998 / Published online: 7 December 1998

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Mochizuki, Y., Tanaka, K. Theoretical investigation of the GaF molecule and its positive ion. Theor Chem Acc 101, 257–261 (1999). https://doi.org/10.1007/s002140050438

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  • DOI: https://doi.org/10.1007/s002140050438

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