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Record Details

Record 31 of 7835
The Dissociation Energies of AlH2 and AlAr
Author and Affiliation:
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., Lab. of Chemical Physics, Netherlands)
Langhoff, Stephen R. [Technical Monitor]
Abstract: The 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.
Publication Date: Jan 01, 1995
Document ID:
20020041465
(Acquired May 03, 2002)
Subject Category: COMPUTER PROGRAMMING AND SOFTWARE
Document Type: Preprint
Contract/Grant/Task Num: RTOP 242-80-01
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
NASA Terms: ALUMINUM HYDRIDES; ALUMINUM ARSENIDES; BINDING ENERGY; COMPUTATION; DISSOCIATION; HEAT OF DISSOCIATION; HYDROGEN
Availability Source: Other Sources
Availability Notes: Abstract Only
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