Prediction of gas phase thermodynamic function of polychlorinated dibenzo-p-dioxins using DFT

Journal of Molecular Structure: THEOCHEM

Volumn 672, Issue 1-3, 2004, Pages 97-104

  Wang, Zun Yao ^a,b   Zhai, Zhi Cai ^a,b   Wang, Lian Sheng ^a   Chen, Jin Long ^a   Kikuchi, Osamu ^c   Watanabe, Toshio ^c  

^a NANJING UNIVERSITY   (China)

^b YANCHENG INSTITUTE OF TECHNOLOGY   (China)

^c UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

Density functional theory; Formation ratio; Isodemic reaction; Polychlorinated dibenzo p dioxin; Thermodynamic function

Indexed keywords

POLYCHLORINATED DIBENZODIOXIN;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHLORINATION; DENSITY FUNCTIONAL THEORY; ENTHALPY; ENTROPY; GAS; INCINERATION; PHASE TRANSITION; PREDICTION; REACTION ANALYSIS; THERMODYNAMICS;

EID: 1242328945     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.11.030     Document Type: Article

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