Theoretical study on the structure, vibrational frequency and thermodynamic properties of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin

Journal of Molecular Structure: THEOCHEM

Volumn 717, Issue 1-3, 2005, Pages 15-19

  Liu, Gousheng ^a   Yu, Jianguo ^b  

^a Jiangxi Key Laboratory of Genetic Improvement of Indigenous Chicken Breeds   (China)

^b EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

2,3,7,8 Tetrachlorinated dibenzo p dioxin (TCDD); Density functional theory (DFT); PM3 Hamiltonian; Semi empirical molecular orbital method

Indexed keywords

2,3,7,8 TETRACHLORODIBENZO PARA DIOXIN;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; EMPIRICISM; ENTHALPY; ENTROPY; EVALUATION; FREQUENCY ANALYSIS; GEOMETRY; HEAT; MOLECULE; PHYSICAL CHEMISTRY; SPECTRUM; STANDARD; TEMPERATURE; THERMODYNAMICS; VIBRATION;

EID: 14844292708     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.09.053     Document Type: Article

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