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

Nagahiro Saito; Akio Fuwa

doi:10.1016/S0045-6535(99)00215-5

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

Nagahiro Saito^*, Akio Fuwa

^*この研究の対応する著者

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
巻	40
号	2
DOI	https://doi.org/10.1016/S0045-6535(99)00215-5
出版ステータス	Published - 2000 1月

ASJC Scopus subject areas

環境化学
環境科学（全般）

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10.1016/S0045-6535(99)00215-5

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引用スタイル

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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.",

keywords = "Dioxins, PM3 Hamiltonian, Semi-empirical molecular orbital method, Thermodynamic function",

author = "Nagahiro Saito and Akio Fuwa",

year = "2000",

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AU - Saito, Nagahiro

AU - Fuwa, Akio

PY - 2000/1

Y1 - 2000/1

N2 - 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.

AB - 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.

KW - Dioxins

KW - PM3 Hamiltonian

KW - Semi-empirical molecular orbital method

KW - Thermodynamic function

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