Electron correlation and bond-length alternation in polyene chains

Journal Article · Sat Nov 01 00:00:00 EST 1986 · Theor. Exp. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00521148· OSTI ID:6137145

Kuprievich, V A

The PPP model is used to consider polyene chains in the ground state with allowance for the interaction of the electrons with core deformations. The stationary wave functions describing the electron correlations are derived as antisymmetrized products of two-electron functions optimized with respect to all variational parameters. The bond-length alternation can be related to the characteristics of the electron-electron potential; one can allow approximately for the effects of interaction between electrons at adjacent centers on the alternation by renormalizing the parameters in the Hubbard model.

• Research Organization: Institute of Theoretical Physics, Kiev, USSR
• OSTI ID: 6137145
• Journal Information: Theor. Exp. Chem. (Engl. Transl.); (United States), Vol. 22:3; Other Information: Translated from Teor. Eksp. Khim.; 22: No. 3, 263-270(May-Jun 1986)
• Country of Publication: United States
• Language: Russian

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
POLYENES
ATOMIC MODELS
BOND LENGTHS
CONFIGURATION INTERACTION
CONFORMATIONAL CHANGES
ELECTRON CORRELATION
MOLECULAR MODELS
ADIABATIC APPROXIMATION
DENSITY MATRIX
ELECTRONIC STRUCTURE
GROUND STATES
HAMILTONIANS
HARTREE-FOCK METHOD
IONIZATION POTENTIAL
QUANTUM MECHANICS
RENORMALIZATION
WAVE FUNCTIONS
CORRELATIONS
DIMENSIONS
ENERGY LEVELS
FUNCTIONS
HYDROCARBONS
LENGTH
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MATRICES
MECHANICS
ORGANIC COMPOUNDS
QUANTUM OPERATORS
400201* - Chemical & Physicochemical Properties
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory