ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The instabilities of the solutions to the Hartree-Fock equations for the nonalternants in the pentalene, heptalene, etc., series and in the azulene, etc., series are examined. The systems are found to have symmetry-adapted solutions which are unstable for values of the core integral β close to the standard (spectroscopic) value; for example, the pentalene solution is unstable with β equal to 75% of its standard value. The “broken” symmetry solutions although exhibiting only a very slightly lower energy (0.01 eV) may exhibit dramatically different values for other properties, e.g., 30% changes in bond orders. The off-diagonal charge-density wave (CDW) appearing in the “broken” symmetry solutions at the onset of instability is amplified as the cooperative phenomena dominate, until in the “fully correlated” limit, the linked-ethylenic (bond alternating) structure is obtained.
Zusätzliches Material:
10 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560070110
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