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Potential function of internal rotation for isoprene from ab initio calculations and experimental data

✍ Scribed by Yu.N. Pachenko; V.I. Pupyshev; A.V. Abramenkov; M. Traetteberg; S.J. Cyvin

Book ID
107802718
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
208 KB
Volume
130
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES

Ab initio calculations of the rotational
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## Abstract Calculations at the STO‐3G and 4–31G levels have been carried out on propylamine and ethylmethylamine, using geometries determined by molecular mechanics by allowing complete molecular relaxation in all degrees of freedom except for torsion about the central bond, and at 30Β° increments

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## Abstract Calculations at the STO‐3G and 4–31G levels have been carried out on propanol and ethyl methyl ether, with geometries obtained from molecular mechanics calcualations. Full relaxation was allowed in all degrees of freedom except for the torsion about the central bond, which was varied at