The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58Π and 89.32Π, respectively. The barriers
Ab initio calculations of the rotational barriers in formamide and acetamide: The effects of polarization functions and correlation
β Scribed by Paul G. Jasien; Walter J. Stevens; Morris Krauss
- Book ID
- 119116705
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 730 KB
- Volume
- 139
- Category
- Article
- ISSN
- 0166-1280
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Scvcral cuamplrs UC presented IO show that esllmarcd thud-order MgUcr-Plcwt (hlP3) relative cncrgics obtained horn schcmcs which assume addwwty of corrclz~t~on and poluization function &ccts arc kcly lo pro&k lhc most rcbblc energy compznsons III cxcs whrrc full MP3 c&xdations wtlh polvizstlon bssls
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
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