Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

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Bibliographic Details
Published in:Journal of the American Chemical Society 1983-11, Vol.105 (24), p.7037-7047
Main Authors: Pulay, Peter, Fogarasi, Geza, Pongor, Gabor, Boggs, James E, Vargha, Anna
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
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ISSN:0002-7863
1520-5126
DOI:10.1021/ja00362a005