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High Level ab Initio Energies and Structures for the Rotamers of 1,3-Butadiene

โœ Scribed by Feller, David; Craig, Norman C.


Book ID
126802424
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
212 KB
Volume
113
Category
Article
ISSN
1089-5639

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๐Ÿ“œ SIMILAR VOLUMES


Ab InitioDetermination of the Roto-Torsi
โœ M.L Senent ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 254 KB

In this paper, the flexible model based on relaxed ab initio calculations, which has been several times employed for vibrational calculations, is extended to the analysis of the rotational structures starting by the roto-torsional bands of trans-1,3-butadiene. For this purpose, the potential energy