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Prediction of vibrational spectra from microwave spectra

✍ Scribed by T. A. Mathai; V. Balasubramanian


Book ID
112907298
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1980
Tongue
English
Weight
253 KB
Volume
89
Category
Article
ISSN
0253-4134

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Ab initio prediction of vibrational spec
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Efforts to develop a database of quadratic force fields for organic molecules are described. The database is based on systematic ab initio calculations, scaled to reproduce the experimentally observed frequencies. The choice of the theoretical method, the basis sets, geometries, internal coordinates