Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 Hamiltonian

Nagahiro Saito, Akio Fuwa

    研究成果: Article査読

    44 被引用数 (Scopus)

    抄録

    In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzenes and poly-chlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation.

    本文言語English
    ページ(範囲)131-145
    ページ数15
    ジャーナルChemosphere
    40
    2
    DOI
    出版ステータスPublished - 2000 1

    ASJC Scopus subject areas

    • Environmental Chemistry
    • Environmental Science(all)

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