Molecular-orbital coefficients for dinuclear polymethyne dyes in the effective additive parameter method

Autor:	G. G. Dyadyusha, M. N. Ushomirskii
Rok vydání:	1986
Předmět:	Delocalized electron Distribution (number theory) Chain (algebraic topology) Chemistry Numerical analysis Inorganic chemistry Molecular orbital General Chemistry Electronic structure Molecular physics Eigenvalues and eigenvectors Excitation
Zdroj:	Theoretical and Experimental Chemistry. 22:127-134
ISSN:	1573-935X 0040-5760
DOI:	10.1007/bf00519182
Popis:	A method previously proposed for determining the energy structure of a polymethyne dye with any terminal groups is used in considering formulas for the molecularorbital coefficients and the differences in the distribution on the atoms in the polymethyne chain for localized and delocalized energy levels, as well as the accuracy in calculating the molecular-orbital coefficients by means of a finite number of effective additive parameters. It is found that the localized states are important to the electron-density distribution on the chain atoms characteristic of the polymethyne dyes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::424c80a614110eacbd58a2f857f48b3e https://doi.org/10.1007/bf00519182 Zobrazit plný text záznamu Full text from SpringerLink