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Ab initio structures of interacting methylene chloride molecules with comparison to the liquid phase

✍ Scribed by László Almásy; Attila Bende


Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
207 KB
Volume
158
Category
Article
ISSN
0167-7322

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The molecular geometries of three conformations of methyl propanoate (MEP) (C-C-C=O torsions of O', 120°, and 180') and the potential-energy surfaces of MEP (C-C-C=O torsions) and of the methyl ester of glycine (MEG) (N-C-C=O torsions) have been determined by ab initio gradient calculations at the 4