Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene

Feng Long Gu; Yuriko Aoki; David M. Bishop

doi:10.1063/1.1480876

Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene

Feng Long Gu, Yuriko Aoki, David M. Bishop

Research output: Contribution to journal › Article

10 Citations (Scopus)

Abstract

Crystal orbital coupled-perturbed Hartree-Fock (CPHF) static and dynamic (S/D) polarizabilities were computed for polydiacetylene (PDA) and polybutatriene (PBT). The static CPHF/6-31G second-order hyperpolarizability of PBT was found to be 67 times larger than that of PDA. It was shown from the calculations that a smaller S/D produced a larger polarizability and second-order hyperpolarizability of PDA.

Original language	English
Pages (from-to)	385-395
Number of pages	11
Journal	Journal of Chemical Physics
Volume	117
Issue number	1
DOIs	https://doi.org/10.1063/1.1480876
Publication status	Published - Jul 1 2002
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1480876

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abstract = "Crystal orbital coupled-perturbed Hartree-Fock (CPHF) static and dynamic (S/D) polarizabilities were computed for polydiacetylene (PDA) and polybutatriene (PBT). The static CPHF/6-31G second-order hyperpolarizability of PBT was found to be 67 times larger than that of PDA. It was shown from the calculations that a smaller S/D produced a larger polarizability and second-order hyperpolarizability of PDA.",

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AU - Aoki, Yuriko

AU - Bishop, David M.

PY - 2002/7/1

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N2 - Crystal orbital coupled-perturbed Hartree-Fock (CPHF) static and dynamic (S/D) polarizabilities were computed for polydiacetylene (PDA) and polybutatriene (PBT). The static CPHF/6-31G second-order hyperpolarizability of PBT was found to be 67 times larger than that of PDA. It was shown from the calculations that a smaller S/D produced a larger polarizability and second-order hyperpolarizability of PDA.

AB - Crystal orbital coupled-perturbed Hartree-Fock (CPHF) static and dynamic (S/D) polarizabilities were computed for polydiacetylene (PDA) and polybutatriene (PBT). The static CPHF/6-31G second-order hyperpolarizability of PBT was found to be 67 times larger than that of PDA. It was shown from the calculations that a smaller S/D produced a larger polarizability and second-order hyperpolarizability of PDA.

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