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Determination of ab initio polarizabilities of polymers: Application to polyethylene and polysilane
Author(s) -
Champagne Benoit,
André JeanMarie
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.560420434
Subject(s) - polarizability , polysilane , ab initio , computational chemistry , polyethylene , chemistry , electronic band structure , hartree–fock method , lattice energy , molecular physics , polymer , materials science , quantum mechanics , physics , organic chemistry , molecule , crystal structure
An ab initio method for calculating the longitudinal linear polarizability of polymeric chains is described. This method is equivalent to an uncoupled Hartree–Fock scheme. It is applied to polyethylene and polysilane in minimal STO‐3G and extended 4‐31G basis sets. The study describes important techniques for solving the difficulties met in actual calculations: band reordering of the band structures, calculation of analytical derivatives of the energy bands ϵ n ( k ) and LCAO coefficients c np ( k ), and errors caused by the improper lattice sum truncations of the Hartree–Fock matrix.