ISSN:
1573-935X
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Qualitative considerations of the significance of a multi-configurational approximation for the description of monocyclic conjugated systems with 4n and (4n+2) π electrons are presented. Formulas for the calculation of singlet states of electronic systems in the multi-configurational approximation are introduced for configurations possessing up to four unpaired electrons. Expressions for the wave functions of manyelectron systems are presented for pentalene and heptafulvene. The energy levels, charges at the atoms, bond orders and bondlengths were calculated in the multi-configurational approximation. The results show that for almost all states, one configuration plays a predominant role. Nevertheless, in going from the single-configurational to the multi-configurational approximation, the calculated values characterizing the molecules under consideration are significantly improved.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00533788
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