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The study of molecular spectroscopy by ab initio methodsThis review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.
Document ID
19920040800
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 15, 2013
Publication Date
January 1, 1991
Publication Information
Publication: Chemical Reviews
Volume: 91
Issue: 5, 19
ISSN: 0009-2665
Subject Category
Inorganic And Physical Chemistry
Accession Number
92A23424
Distribution Limits
Public
Copyright
Other

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