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All‐electrons band structure of Polyene
Author(s) -
André JeanMarie,
Leroy Georges
Publication year - 1971
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.560050509
Subject(s) - polyene , wave function , ab initio , electronic structure , electron , ground state , work (physics) , computation , computational chemistry , electronic band structure , ab initio quantum chemistry methods , molecular physics , physics , atomic physics , chemical physics , chemistry , quantum mechanics , computer science , molecule , organic chemistry , algorithm
Abstract In this work, we report an all‐electron SCF – LCGO – CO computation for the ground state wave‐function of an infinite polyenic chain. This work demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible. Our results are compared with previously obtained semi‐empirical ones.