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Quantum chemical calculations of the structure of hydrogen-bonded sulfuric acid-dimethylformamide complexes

✍ Scribed by Fedorova, I. V.; Safonova, L. P.; Kiselev, M. G.

Book ID
120010126
Publisher
International Academic Publishing Co (Nauka/Interperiodica)
Year
2013
Tongue
English
Weight
307 KB
Volume
87
Category
Article
ISSN
0036-0244

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A combined MP2 and DFT/B3LYP study of the HXeOH-H 2 O complex is presented. These computational methods have been used to extract information on the structural, energetical and vibrational properties of the complex. Additionally, we have applied anharmonic vibrational calculations based on the MP2-c