Search results for "Rotational barrier"

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An ab initio CI study on the rotational barrier of the allyl anion

1986

All-electron and pseudopotential non-empirical calculations have been performed on C 2v and C s (syn, anti) allyl anion conformations. Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. This value is the theoretical value obtained with greater accuracy, and the lowest one for the rotational barrier.

ChemistryAb initioConfiguration interactionRotational barrierIonPseudopotentialsymbols.namesakeCrystallographyComputational chemistryPhysics::Atomic and Molecular ClusterssymbolsChiropracticsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryHamiltonian (quantum mechanics)Basis setCarbanionTheoretica Chimica Acta
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ChemInform Abstract: An ab initio CI Study on the Rotational Barrier of the Allyl Anion.

1986

All-electron and pseudopotential non-empirical calculations have been performed on C 2v and C s (syn, anti) allyl anion conformations. Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. This value is the theoretical value obtained with greater accuracy, and the lowest one for the rotational barrier.

PseudopotentialCrystallographysymbols.namesakeChemistryPhysics::Atomic and Molecular ClustersAb initiosymbolsGeneral MedicinePhysics::Chemical PhysicsHamiltonian (quantum mechanics)Rotational barrierBasis setIonChemischer Informationsdienst
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