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The Dissociation Energies of AlH2 and AlArThe D(sub 0) 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 sizeable due to the small binding energy. The computed dissociation energy for AlAr is 101 /cm , which is 83% of the experimental value (122.4/ cm). Our best estimate for the H2 binding energy in AlH2 is 40 +/- 28 /cm.
Document ID
20020041465
Acquisition Source
Ames Research Center
Document Type
Abstract
Authors
Ricca, Alessandra (NASA Ames Research Center Moffett Field, CA United States)
Partridge, Harry (NASA Ames Research Center Moffett Field, CA United States)
Bauschlicher, Charles W., Jr. (NASA Ames Research Center Moffett Field, CA United States)
Visscher, Luuk (Groningen Rijksuniv. Netherlands)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Computer Programming And Software
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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