AN ABINITIO MOLECULAR-ORBITAL STUDY OF THE TRIMETHYLGALLIUM-ARSINE ADDUCT - (CH3)3GAASH3

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.