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Champ de force de la molécule de pyrrole calculé par une méthode iterative auto-cohérente

✍ Scribed by C.A. Acevedo-Gonzalez; M. Campos-Valletté; R.E. Clavijo-Campos

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
670 KB
Volume
42
Category
Article
ISSN
1386-1425

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Abstraet--A matrix formalism, which rationalizes use of atomic spectroscopic data in LCAO molecular orbitaltheory for conjugated systems, is described. SCF molecular orbitals are determined by a modified matrix density method applicable to closed shells and open shells systems. The method is particu