Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models

Journal Article · Tue Mar 05 04:00:00 EST 1996 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/(SICI)1097-461X(1996)57:5<811::AID-QUA1>3.3.CO;2-L· OSTI ID:232114

Champagne, B; Andre, J M ^[1]; Ohrn, Y ^[2]

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1. Facultes Universitaires Notre-Dame de la Paix, Namur (Belgium)
2. Univ. of Florida, Gainseville, FL (United States)

Ab initio dynamic polarizabilities per unit cell of infinite stereoregular molecular chains are calculated at the coupled Hartree-Fock level of approximation by using the random-phase approximation and the STO-3G and double-zeta atomic basis sets. Comparison with molecular calculations on increasingly large oligomeric chains emphasizes the nice extrapolation property of the polymeric technique that provides asymptotic values very close to the largest oligomeric values. The poles of the polarization propagator associated with the electric dipole polarizability correspond to the singlet excitation energies. Comparisons are performed with other techniques that provide the band gap. 20 refs., 4 figs., 1 tab.

• OSTI ID: 232114
• Report Number(s): CONF-9406151--
• Journal Information: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 5 Vol. 57; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
BAND THEORY
HARTREE-FOCK METHOD
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
POLARIZABILITY
POLYMERS