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Symmetric and symmetry‐broken Hartree–Fock solutions of one‐dimensional models
Author(s) -
Hu Chengzheng,
Monkhorst Hendrik J.
Publication year - 1989
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.560360510
Subject(s) - symmetry (geometry) , hartree–fock method , electron , quantum mechanics , physics , chemistry , mathematical physics , atomic physics , mathematics , geometry
Pariser–Parr–Pople Hartree–Fock crystal orbital calculations (both restricted and unrestricted versions) are performed for one‐dimensional models of π‐electron polymers. The π‐electron band structures corresponding to symmetric and nonsymmetric solutions have been calculated. To investigate the influence of the form of the interelectronic interaction, the calculations were performed with the Mataga–Nishimoto ( MN ) formula and a modified Mataga–Nishimoto ( MMN ) formula for two‐electron integrals. We have found that curves of the points of the minimum total energy per unit cell for the alternating models are very similar, but band structures and energy gaps are quite different when the MN formula was substituted with the MMN formula for two‐electron integrals.