✦ LIBER ✦

The dissociation energies of AlH2 and AlAr

✍ Scribed by Harry Partridge; Charles W. Bauschlicher Jr.; Luuk Visscher

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 493 KB
Volume: 246
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01079-o

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✦ Synopsis

The D O values for AIH 2 and AIAr 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 (D o) for AIAr is 114 cm-~, which is 93% of the experimental value (122.4 cm-1). Our best estimate for the AI-H 2 binding energy is 38 _+ 26 cm -~.

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