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Rotational isomerism in amines and related molecules. Combination of ab initio Mo method with experiment in vibrational spectroscopy

โœ Scribed by Y. Hamada; M. Tsuboi


Book ID
103206060
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
730 KB
Volume
126
Category
Article
ISSN
0022-2860

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Vibrational frequency shifts of diatomic
โœ Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 558 KB

Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr