Author/Authors :
Partridge، نويسنده , , Harry and Bauschlicher Jr.، نويسنده , , Charles W. and Visscher، نويسنده , , Luuk، نويسنده ,
Abstract :
The D0 values for AlH2 and AlAr are computed using the coupled cluster approach in conjunction with large basis sets. Basis set superposition and spin-orbit effects are accounted for, as they are significant due to the small binding energy. The computed dissociation energy (D0) for AlAr is 114 cm−1, which is 93% of the experimental value (122.4 cm−1). Our best estimate for the AlH2 binding energy is 38 ± 26 cm−1.
