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Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations

✍ Scribed by Jochen Heyd; Walter Thiel; Wolfgang Weber


Book ID
114142067
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
358 KB
Volume
391
Category
Article
ISSN
0166-1280

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Ab initio calculation of the inversion b
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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.

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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