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

Nagahiro Saito, Akio Fuwa

    Research output: Contribution to journalArticle

    44 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)131-145
    Number of pages15
    JournalChemosphere
    Volume40
    Issue number2
    DOIs
    Publication statusPublished - 2000 Jan

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    Keywords

    • Dioxins
    • PM3 Hamiltonian
    • Semi-empirical molecular orbital method
    • Thermodynamic function

    ASJC Scopus subject areas

    • Environmental Chemistry
    • Environmental Science(all)

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