TY - JOUR
T1 - Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules
T2 - Applications to polyenes C 4H6 to C22H24
AU - Hurst, Graham J.B.
AU - Dupuis, Michel
AU - Clementi, Enrico
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1988
Y1 - 1988
N2 - The static dipole polarizability and second hyperpolarizability tensors are calculated for polyene systems via ab initio coupled-perturbed Hartree-Fock theory. The effect of basis set augmentation on the calculated properties is explored for C4H6 and example basis sets are used to calculate the polarizability and second hyperpolarizability for the longer polyenes: C6H8, C8H10, C10H 12, C12H14, C14H16,C 16H18, C18H20, C20H 22, C22H24. Results for the finite polyenes are extrapolated to predict the unit-cell polarizability and second hyperpolarizability of infinite polyacetylene. The working equations which take advantage of the 2n + 1 theorem of perturbation theory for calculating up to the second hyperpolarizability are given, and their implementation is briefly discussed. In particular it is shown that the implementation is readily amenable to parallel processing.
AB - The static dipole polarizability and second hyperpolarizability tensors are calculated for polyene systems via ab initio coupled-perturbed Hartree-Fock theory. The effect of basis set augmentation on the calculated properties is explored for C4H6 and example basis sets are used to calculate the polarizability and second hyperpolarizability for the longer polyenes: C6H8, C8H10, C10H 12, C12H14, C14H16,C 16H18, C18H20, C20H 22, C22H24. Results for the finite polyenes are extrapolated to predict the unit-cell polarizability and second hyperpolarizability of infinite polyacetylene. The working equations which take advantage of the 2n + 1 theorem of perturbation theory for calculating up to the second hyperpolarizability are given, and their implementation is briefly discussed. In particular it is shown that the implementation is readily amenable to parallel processing.
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U2 - 10.1063/1.455480
DO - 10.1063/1.455480
M3 - Article
AN - SCOPUS:36549091613
VL - 89
SP - 385
EP - 395
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -