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Relativistic all electron configuration interaction calculation of ground and excited states of the gold hydride molecule (1989)

Jansen, G. ; Heß, B. A.

Springer

The European physical journal 13 (1989), S. 363-375

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ISSN: 1434-6079

Schlagwort(e): 31.20.Tz ; 31.30.Jr

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: Abstract We present relativistic configuration interaction calculations with the spin-free no-pair hamiltonian on the gold hydride molecule, treating the ground state as well as the eleven lowest excited states. The calculations provide a picture of the bonding in theX 1Σ+ ground state consistent with previous work on this species using four-component spinors: compared to non-relativistic calculations, the dipole moment is reduced by a factor of two, hybridization (and thus participation ofd orbitals at the bonding) is greatly enhanced, the bond length is shortened by 20 pm, and the dissociation energy is increased by 50%. Comparison of the spin-averaged potential curves of the excited states with experiment suggests a reinterpretation of theC 1Σ+ as the 0+ fine structure component of 23Π and the prediction of a weakly bound3Σ+ state with weak transitions to the ground state in the range of 2.9–3.1 eV.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01398903

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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.