Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 385-395 |
| Number of pages | 11 |
| Journal | Journal of Chemical Physics |
| Volume | 89 |
| Issue number | 1 |
| Publication status | Published - 1988 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules : Applications to polyenes C 4H6 to C22H24. / Hurst, Graham J B; Dupuis, Michel; Clementi, Enrico.
In: Journal of Chemical Physics, Vol. 89, No. 1, 1988, p. 385-395.Research output: Contribution to journal › Article
}
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
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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M3 - Article
VL - 89
SP - 385
EP - 395
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -