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Digitale Medien

Ab initio MRD CI calculations on the cesium hydride (CsH) molecule (1989)

Carnell, M. ; Peyerimhoff, S. D. ; Heß, B. A.

Springer

The European physical journal 13 (1989), S. 317-333

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Details

ISSN: 1434-6079

Schlagwort(e): 31.20.Di ; 31.50+w

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract Ab initio multi-reference configuration interaction (MRD CI) calculations were carried out for the potential energy curves of the first 17 electronic states of the CsH molecule up to large bond distances (20 bohr). The1Σ+ states were also calculated by means of relativistic all-electron SCF and CI using the spin-free no-pair operator with external field projectors. For the low-lying states, the spectroscopic parameters were determined. Dipole moments as well as the transition dipole moments: μ(X 1 Σ+ →A 1 Σ+), μ(X 1 Σ+ →B 1 Σ+), μ(A 1 Σ+ →B 1 Σ+), were also calculated. Non-relativistic and relativistic results are compared. An analysis of the interactions in the1,3Σ+ states is also proposed.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01398899

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Digitale Medien

Homoaromaticity of decamethyl[5]pericyclyne (1993)

Schaad, L. J. ; Hess, B. A. ; Scott, L. T.

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 6 (1993), S. 316-318

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ISSN: 0894-3230

Schlagwort(e): Organic Chemistry ; Physical Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: It is shown that a theoretical computation of the Dewar resonance energy of decamethyl [5] pericyclyne should give the same value for the homoaromaticity of this compound as that calculated earlier from heat of hydrogenation measurements. Both methods show this quantity to be small, but the accuracy of the methods appears insufficient for more exact agreement.

Zusätzliches Material: 1 Ill.