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An ab Initio Study on the Effect of Carbon Surface Curvature and Ring Structure on N 2 (O 2 )−Carbon Intermolecular Potentials

✍ Scribed by Klauda, Jeffery B.; Jiang, Jianwen; Sandler, Stanley I.


Book ID
120037850
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
281 KB
Volume
108
Category
Article
ISSN
0022-3654

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An ab initio study of O=N-N=S with full geometry optimization has been carried out to corroborate the presence of an interaction between the terminal atoms in this type of structure, which, in O=N-N=O, apparently stabilizes the cis conformer. Using the unscaled 4-31G basis set with a full set of d f