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

Feng Long Gu, Yuriko Aoki, David M. Bishop

研究成果: ジャーナルへの寄稿記事

10 引用 (Scopus)

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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.

元の言語英語
ページ(範囲)385-395
ページ数11
ジャーナルJournal of Chemical Physics
117
発行部数1
DOI
出版物ステータス出版済み - 7 1 2002
外部発表Yes

    フィンガープリント

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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