Thermodynamic properties of polybrominated/chlorinated dibenzo-p-dioxins calculated by density functional theory

Materials Transactions

Volumn 44, Issue 12, 2003, Pages 2441-2451

  Li, Xian Wei ^a   Shibata, Etsuro ^a   Nakamura, Takashi ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Density functional theory (DFT); Enthalpy of formation; Entropy; Gibbs free energy of formation; Heat capacity; Polybrominated chlorinated dibenzo p dioxins (PXDDs); Thermodynamics

Indexed keywords

CHLORINATION; ENTHALPY; ENTROPY; GIBBS FREE ENERGY; NUMERICAL ANALYSIS; PARTIAL PRESSURE; PROBABILITY DENSITY FUNCTION; SPECIFIC HEAT; THERMODYNAMIC PROPERTIES;

BROMINATED DIOXIN CONGENERS; BROMINATION; POLYBROMINATED DIBENZODIOXINS; POLYCHLORINATED DIBENZODIOXINS;

ORGANIC POLYMERS;

EID: 1442337239     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.44.2441     Document Type: Article

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