This article is cited in 7 papers

Compatibility of the Methods of Calculation and Semiempirical Parameters in the Theory of Molecules with Conjugated Bonds

I. A. Misurkin, A. A. Ovchinnikov

Karpov Institute of Physical Chemistry, Moscow

Abstract: Various methods for the selection of the parameters of the model π-electron Hamiltonian are discussed, certain aspects of the interaction of π electrons with the σ skeleton are considered, and the scope of various methods for the calculation of the electronic structures of molecules and radicals with conjugated bonds are analysed.
The bibliography includes 90 references.

UDC: 541.2+541.571.35

DOI: 10.1070/RC1975v044n03ABEH002259

 English version: Russian Chemical Reviews, 1975, 44:3, 185–195

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