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Ab initio Hartree–Fock approach to the study of polymers: Application to polyacetylenes
Author(s) -
Dovesi Roberto
Publication year - 1984
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.560260205
Subject(s) - polyacetylene , ab initio , hartree–fock method , truncation (statistics) , computational chemistry , basis set , chemistry , polymer , ab initio quantum chemistry methods , basis (linear algebra) , series (stratigraphy) , coulomb , molecular physics , physics , quantum mechanics , molecule , mathematics , density functional theory , organic chemistry , paleontology , statistics , geometry , electron , biology
Abstract An ab initio Hartree–Fock method devoted to the study of polymers is presented, truncation criteria for the exchange and the Coulomb series are discussed, and it is shown that the error in the total energy evaluation can be reduced to below 0.0001 a.u./cell with little computational effort. Results for six polyacetylene isomers are presented and compared with previous ab initio data obtained using the same basis set. In agreement with the experimental findings, the alternating all‐trans structure is the most stable.