Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: Application to model hydrogen chains

Journal Article · Fri Jan 01 04:00:00 EST 1993 · International Journal of Quantum Chemistry; (United States)

DOI:https://doi.org/10.1002/qua.560460102· OSTI ID:6038060

Champagne, B; Mosley, D H; Fripiat, J G ^[1]; Andre, J ^[2]

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1. Facultes Universitaires Notre-Dame de la Paix, Namur (Belgium)
2. Universitaires Notre-Dame de la Paix, Namur (Belgium) Centro di Ricerca, Cagliari (Italy)

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-3g 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. The 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. 3 figs., 4 tabs.

• OSTI ID: 6038060
• Journal Information: International Journal of Quantum Chemistry; (United States), Journal Name: International Journal of Quantum Chemistry; (United States) Vol. 46:1; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
BRILLOUIN ZONES
CHAINS
ELECTRICAL PROPERTIES
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
PHYSICAL PROPERTIES
POLARIZABILITY
POLYMERS
RANDOM PHASE APPROXIMATION
ZONES