๐”– Bobbio Scriptorium
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Ab Initio versusCNDO barrier calculations

โœ Scribed by E. L. Wagner

Book ID
104791213
Publisher
Springer
Year
1971
Tongue
English
Weight
549 KB
Volume
23
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

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The nature of the rotational barrier in substituted phosphoranes has been investigated by ab initio calculations of P&NH2 using gaussian expansions of Slater orbitals. The conformation with the amino group's lone pair lying in the equatorial plane of the phosphorsne system was favored by 2 1.0 kcall

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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

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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.