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A calculation of exciton energies in periodic systems with helical symmetry: Application to a hydrogen fluoride chain
Author(s) -
Vracko M. G.,
Zaider M.
Publication year - 1992
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.560430303
Subject(s) - exciton , random phase approximation , ab initio , symmetry (geometry) , hydrogen fluoride , chain (unit) , electronic band structure , molecular physics , phase (matter) , hydrogen , ab initio quantum chemistry methods , chemistry , physics , condensed matter physics , atomic physics , quantum mechanics , molecule , mathematics , geometry , inorganic chemistry
Ab initio Hartree–Fock crystal orbital results were used as input for the calculation of exciton energies in the Tamm–Dancoff and random‐phase approximation for polymers with helical symmetry. The calculations were applied to a hydrogen fluoride chain. We show that the Tamm–Dancoff method is a good approximation to the random‐phase theory. Furthermore, the influence of the band–band interaction in the exciton calculation has been investigated.