TY - JOUR
T1 - Determination of ab initio polarizabilities of polymers
T2 - Application to polyethylene and polysilane
AU - Champagne, Benoit
AU - André, Jean‐Marie ‐M
PY - 1992/1/1
Y1 - 1992/1/1
N2 -
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.
AB -
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.
UR - http://www.scopus.com/inward/record.url?scp=84990713850&partnerID=8YFLogxK
U2 - 10.1002/qua.560420434
DO - 10.1002/qua.560420434
M3 - Article
AN - SCOPUS:84990713850
SN - 0020-7608
VL - 42
SP - 1009
EP - 1024
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 4
ER -