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An ab initio molecular orbital study of the trimethylgallium-arsine adduct: (CH3)3Ga:AsH3

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Abstract

The structure, harmonic frequencies, and binding energy of the trimethylgallium-arsine adduct, (CH3)3Ga: AsH3, have been computed using ab initio molecular orbital methods, and, where possible, compared with experimental results. The structures and frequencies of the precursors trimethylgallium and arsine are perturbed to only a small extent upon adduct formation. The binding energy of (CH3)3Ga: AsH3 is found to be 5.2 kcal/mol lower than that for H3Ga:AsH3 at the MP2/HUZSP*//RHF/HUZSP* level of computation.

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Correspondence to Charles W. Bock.

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Bock, C.W., Trachtman, M. An ab initio molecular orbital study of the trimethylgallium-arsine adduct: (CH3)3Ga:AsH3 . Struct Chem 4, 15–18 (1993). https://doi.org/10.1007/BF00672094

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Key words

  • Trimethylgallium-arsine adduct
  • molecular orbital
  • binding energy