Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains

摘要: Abstract The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at Hartree-Fock 6-31G level approximation by using a finite field procedure. In contribution are included zero-point averaging anharmonicity corrections double harmonic which accounts for term. From our calculations, longitudinal component tensor per CHCH unit equals 5.7 ± 0.3 au, whereas corresponding electronic terms amount 13.1 0.1 164 respectively.