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

Journal Article · Mon Sep 01 00:00:00 EDT 1986 · Theor. Exp. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00519182· OSTI ID:7170146

Dyadyusha, G G; Ushomirskii, M M

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.

• Research Organization: Institute of Organic Chemistry, Ukranian SSR Acad. of Sci., Kiev
• OSTI ID: 7170146
• Journal Information: Theor. Exp. Chem. (Engl. Transl.); (United States), Vol. 22:2
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CYANINE DYES
ELECTRONIC STRUCTURE
LCAO METHOD
CHARGE TRANSPORT
DYE LASERS
EIGENVALUES
ELECTRON DENSITY
EMULSIONS
ENERGY LEVELS
EQUATIONS
EXCITATION
HALIDES
IMIDAZOLES
LASER MATERIALS
NUMERICAL ANALYSIS
NUMERICAL SOLUTION
QUINONES
SILVER COMPOUNDS
AROMATICS
AZOLES
COLLOIDS
DISPERSIONS
DYES
ENERGY-LEVEL TRANSITIONS
HALOGEN COMPOUNDS
HETEROCYCLIC COMPOUNDS
LASERS
LIQUID LASERS
MATERIALS
MATHEMATICS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
400201* - Chemical & Physicochemical Properties