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Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to Infrared Multiphoton Dissociation Experiments

✍ Scribed by Marinica, D. C.; Grégoire, G.; Desfrançois, C.; Schermann, J. P.; Borgis, D.; Gaigeot, M. P.


Book ID
126805911
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
296 KB
Volume
110
Category
Article
ISSN
1089-5639

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## Abstract The geometries of several conformations of ethyl and isopropyl formate were optimized by the __ab initio__ gradient method on the 4‐21G level. The calculations are in agreemnt with the existence of two conformers of ethyl formate of nearly equal energy. The COCC torsional angle in one i