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 journalArticle

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 languageEnglish
Pages (from-to)385-395
Number of pages11
JournalJournal of Chemical Physics
Volume117
Issue number1
DOIs
Publication statusPublished - Jul 1 2002
Externally publishedYes

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Orbital calculations
orbitals
Crystals
crystals
polydiacetylene

All Science Journal Classification (ASJC) codes

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

Cite this

Crystal orbital calculation of coupled-perturbed Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene. / Gu, Feng Long; Aoki, Yuriko; Bishop, David M.

In: Journal of Chemical Physics, Vol. 117, No. 1, 01.07.2002, p. 385-395.

Research output: Contribution to journalArticle

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