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Ab initio Calculations of the Internal Rotation Barrier in the Dimethylacetylene Molecule

✍ Scribed by Yu. L. Frolov; A. V. Knizhnik


Book ID
110428067
Publisher
SP MAIK Nauka/Interperiodica
Year
2002
Tongue
English
Weight
139 KB
Volume
43
Category
Article
ISSN
0022-4766

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Ab initio calculations of the rotational
✍ Joseph J. BelBruno πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 377 KB πŸ‘ 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