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Accurate In Bond EnergiesInXn atomization energies are computed for n = 1-3 and X = H, Cl, and CH3. The geometries and frequencies are determined using density functional theory. The atomization energies are computed at the coupled cluster level of theory. The complete basis set limit is obtained by extrapolation. The scalar relativistic effect is computed using the Douglas-Kroll approach. While the heats of formation for InH, InCl and InCl3 are in good agreement with experiment, the current results show that the experimental value for In(CH3)3 must be wrong.
Document ID
20020080725
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1999
Subject Category
Solid-State Physics
Funding Number(s)
PROJECT: RTOP 519-40-12
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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