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Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: Application to model hydrogen chains
Author(s) -
Champagne Benoît,
Mosley David H.,
Fripiat Joseph G.,
André Jean–Marie
Publication year - 1993
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.560460102
Subject(s) - propagator , ab initio , polarization (electrochemistry) , hydrogen , ab initio quantum chemistry methods , computational chemistry , chemistry , polarizability , molecular physics , materials science , physics , molecule , quantum mechanics , organic chemistry
A procedure based on the polarization propagator technique is used to determine the longitudinal asymptotic electric polarizabilities per unit cell of infinite periodic systems. They are computed ab initio at the random‐phase approximation level of accuracy for infinite model hydrogen chains using the STO ‐3 G minimal basis set. This work also focuses on the effect of the number of interacting cells taken into account in the cell index summations as well as the number of k ‐points needed to perform the integration in the first Brillouin zone. Long‐range effects are shown to influence the desired response properties more strongly than do short‐range effects. Our direct method is presented as the only way to get the asymptotic longitudinal polarizabilities per unit cell of the systems presenting the largest polarizabilities, the most interesting polymers. © 1993 John Wiley & Sons, Inc.