configuration interaction calculation of the inversion barrier in ammonia. using an edended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF confif;liration, indicates that as much as half the barrier may be due to correlation effects.
β¦ LIBER β¦
Ab Initio Calculation of Torsion and Inversion Barriers of the Amino Group in Aminopyrimidines
β Scribed by Golovacheva, Anna Yu.; Romanov, Alexey N.; Sulimov, Vladimir B.
- Book ID
- 127117625
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 68 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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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