Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration

Journal of Computational Chemistry

Volumn 30, Issue 7, 2009, Pages 1007-1015

  Liu, Cun Xi ^a   Li, Ze Rong ^a   Zhou, Chong Wen ^a   Li, Xiang Yuan ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Alkyl peroxides; DFT; Least square; Thermodynamic properties

Indexed keywords

ACCURATE PREDICTION; ALKYL PEROXIDES; B3LYP/6-31G; CBS-QB3; COMBUSTION MECHANISM; CROSS VALIDATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; HARMONIC OSCILLATOR APPROXIMATION; HEAT CAPACITIES; KINETIC MODELING; LEAST SQUARES; LEAST-SQUARE; LEAST-SQUARE PROCEDURE; OPTIMIZED GEOMETRIES; REDUCTION OF ERRORS; RIGID ROTOR; SQUARED CORRELATION COEFFICIENTS; STANDARD ENTHALPIES OF FORMATION; STANDARD ENTROPY; TEMPERATURE RANGE; VIBRATION FREQUENCY;

ALKYLATION; CALIBRATION; CONTEXT SENSITIVE GRAMMARS; DENSITY FUNCTIONAL THEORY; ELECTRIC CIRCUIT BREAKERS; HYDROCARBONS; OSCILLATORS (ELECTRONIC); PEROXIDES; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES;

OXIDATION;

PEROXIDE;

ARTICLE; CALIBRATION; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; REGRESSION ANALYSIS; THERMODYNAMICS;

CALIBRATION; COMPUTER SIMULATION; LEAST-SQUARES ANALYSIS; MODELS, CHEMICAL; PEROXIDES; THERMODYNAMICS;

EID: 66049163157     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21122     Document Type: Article

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