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The Dimethyl Ether−OCS Dimer: Rotational Spectrum, Structure, and Ab Initio Calculations

✍ Scribed by Newby, Josh J.; Peebles, Rebecca A.; Peebles, Sean A.


Book ID
121371409
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
73 KB
Volume
108
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES


Ab initio calculations of the rotational
✍ Joseph J. BelBruno 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 377 KB 👁 2 views

The heights of the rotational barn-ers of the diselenide bridge in dimethyl diselenide have been calculated at the Hartree-Fock level with the 3-21G basis set. The minimum in the rotational potential energy function occurs at a torsional angle of 85.64". The bam'ers were determined by complete geome

Ab initio calculations of the rotational
✍ Ulrich Burkert 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 258 KB

## 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