Evaluation of reaction thermochemistry using DFT calculated molecular properties: Application to trans-HONO (X1A') → HO(X 2P) + NO(X2P)

Journal of the Brazilian Chemical Society

Volumn 16, Issue 2, 2005, Pages 190-196

  Bauerfeldt, Glauco F ^a   Arbilla, Graciela ^a   Da Silva, Edilson C ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

Density functional theory; Equilibrium constants; Nitrous acid; Thermochemical properties

Indexed keywords

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENTHALPY; ENTROPY; HEAT TREATMENT; NORMAL DISTRIBUTION; PREDICTION; REACTION ANALYSIS; THERMODYNAMICS;

EID: 20444402625     PISSN: 01035053     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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