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Electron correlation and bond-length alternation in polyene chains

โœ Scribed by V. A. Kuprievich

Book ID
112360481
Publisher
Springer
Year
1986
Tongue
English
Weight
571 KB
Volume
22
Category
Article
ISSN
0040-5760

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๐Ÿ“œ SIMILAR VOLUMES

Bond alternation in infinite polyene: Pe
Bond alternation in infinite polyene: Peierls distortion reduced by electron correlation
โœ Sรกndor Suhai ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 695 KB

The formation of the bond-alternating structure in polyene is investigated both within the one-particle (Hartree-Fock) picture and including electron correlation effects by perturbation theory. An off-diagonal charge-densiry wave of the equidistant structure is identified at the Hartree-Fock level a

Bond length alternation in cyclic polyen
Bond length alternation in cyclic polyenes. II. Unrestricted hartreeโ€“fock method
โœ J. Paldus; E. Chin; M. G. Grey ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 732 KB

## Abstract The problem of bond length alternation in cyclic polyene models as described by the Pariserโ€“Parrโ€“Pople ฯ€โ€electron Hamiltonian, together with an empirical quasi harmonic ฯƒโ€core potential is investigated using the unrestricted Hartreeโ€“Fock wave function employing different spatial orbital