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The Vibrational Frequencies of CaO2, ScO2, and TiO2: A Comparison of Theoretical MethodsThe vibrational frequencies of several states of CaO2, ScO2, and TiO2 are computed at using density functional theory (DFT), the Hatree-Fock approach, second order Moller-Plesset perturbation theory (MP2), and the complete-active-space self-consistent-field theory. Three different functionals are used in the DFT calculations, including two hybrid functionals. The coupled cluster singles and doubles approach including the effect of unlinked triples, determined using perturbation theory, is applied to selected states. The Becke-Perdew 86 functional appears to be the cost effective method of choice, although even this functional does not perform well for one state of CaO2. The MP2 approach is significantly inferior to the DFT approaches.
Document ID
20020048635
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Rosi, Marzio
(NASA Ames Research Center Moffett Field, CA United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Chertihin, George V.
(Virginia Univ. Charlottesville, VA United States)
Andrews, Lester
(Virginia Univ. Charlottesville, VA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1997
Subject Category
Physics (General)
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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