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Parametrization of the equations-of-motion method for conjugated hydrocarbons

✍ Scribed by Tai-Ichi Shibuya; Tadashi Funada

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
219 KB
Volume
18
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The equations‐of‐motion (EOM) method has been parametrized for the evaluation of the β€œΟ€ β†’ Ο€*” transition energies and moments of conjugated hydrocarbons. In this new semiempirical scheme, the effect of the dynamical screening by Οƒ electrons is explicitly included.

πŸ“œ SIMILAR VOLUMES

Three types of conjugated hydrocarbons b
Three types of conjugated hydrocarbons by the UHF MO LCAO method
✍ M. Mestechkin; Yu. Vysotski πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 French βš– 115 KB

Uelng Htickel-type calculatione Herndon and Ellzey diacovered recently a new type of conjugated hydrocarbon etructuree, the so-called "closed shell biradicals" (CSB)\*. According to the claeelfication ueed there a molecule ia considered to be a biradical if it has no K-structures. There are 5 types