Ab initio and DFT studies on hydrolyses of phosphorus halides

Journal of Computational Chemistry

Volumn 25, Issue 14, 2004, Pages 1740-1748

  Lee, O H Seuk ^a   Yang, Kiyull ^b   Rang, Keum Duck ^b   Koo, In Sun ^b   Kim, Chan Kyung ^b   Lee, Ikchoon ^c  

^a Andong National University   (South Korea)

^b Gyeongsang National University   (South Korea)

^c Inha University   (South Korea)

Author keywords

Basis set superposition error; Bifunctional catalysis; Density functional theory; Free energy of activation; Phosphorus halides

Indexed keywords

ACTIVATION ENERGY; ENTROPY; ERROR ANALYSIS; FREE ENERGY; HYDROLYSIS; PH; PHOSPHORUS COMPOUNDS; PROBABILITY DENSITY FUNCTION;

BASIS SET SUPERPOSITION ERROR; BIFUNCTIONAL CATALYSIS; FREE ENERGY OF ACTIVATION; PHOSPHORUS HALIDES;

HALOGEN COMPOUNDS;

EID: 84962449693     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20104     Document Type: Article

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