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Bond length alternation in cyclic polyenes. I. Restricted Hartree–Fock method
Author(s) -
Paldus J.,
Chin E.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240405
Subject(s) - polyene , hartree–fock method , singlet state , hamiltonian (control theory) , distortion (music) , chemistry , bond length , quantum mechanics , computational chemistry , physics , molecule , mathematics , mathematical optimization , amplifier , optoelectronics , organic chemistry , cmos , excited state
The problem of bond length alternation in cyclic polyene models as described by the Pariser–Parr–Pople π‐electron Hamiltonian and its relationship to the singlet stability problem for symmetry adapted Hartree–Fock solutions for these systems is investigated using the restricted Hartree–Fock method. The σ‐energy contribution is approximated by a quasiharmonic empirical potential. It is shown that the restricted Hartree–Fock energies favor the cyclic polyene distortion and an estimate of the distortion and of the stabilization energy for infinite linear polyenes is obtained.