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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	131-145
Number of pages	15
Journal	Chemosphere
Volume	40
Issue number	2
DOIs	https://doi.org/10.1016/S0045-6535(99)00215-5
Publication status	Published - 2000 Jan

Keywords

Dioxins
PM3 Hamiltonian
Semi-empirical molecular orbital method
Thermodynamic function

ASJC Scopus subject areas

Environmental Chemistry
Environmental Science(all)

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10.1016/S0045-6535(99)00215-5

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

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",

month = jan,

doi = "10.1016/S0045-6535(99)00215-5",

language = "English",

volume = "40",

pages = "131--145",

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T1 - Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 Hamiltonian

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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U2 - 10.1016/S0045-6535(99)00215-5

DO - 10.1016/S0045-6535(99)00215-5

M3 - Article

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AN - SCOPUS:0033976420

SN - 0045-6535

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EP - 145

JO - Chemosphere

JF - Chemosphere

IS - 2

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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