Theoretical study of the reactions of CF3OCHF2 with the hydroxyl radical and the chlorine atom

ChemPhysChem

Volumn 5, Issue 9, 2004, Pages 1336-1344

  Wu, Jia Yan ^a   Liu, Jing Yao ^a   Li, Ze Sheng ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Density functional calculations; Gas phase reactions; Heats of formation; Molecular dynamics; Rate constants

Indexed keywords

CHLORINE; DENSITY FUNCTIONAL THEORY; DENSITY OF GASES; ELECTRONIC STATES; ELECTRONIC STRUCTURE; ENTHALPY; FREE RADICALS; GROUP THEORY; MOLECULAR DYNAMICS; MOLECULES; PHASE INTERFACES; RATE CONSTANTS;

ATMOSPHERIC LIFETIME; GAS-PHASE REACTIONS; HEATS OF FORMATION; HYDROGEN ABSTRACTION REACTION; STANDARD ENTHALPIES OF FORMATION; STRUCTURE INFORMATION; THEORETICAL INVESTIGATIONS; VARIATIONAL TRANSITION STATE THEORY;

SURFACE REACTIONS;

CHLORINE; ETHER DERIVATIVE; FLUORINATED HYDROCARBON; HYDROFLUOROETHER; HYDROGEN; HYDROXYL RADICAL; UNCLASSIFIED DRUG;

ARTICLE; ATOM; CALCULATION; CHEMICAL REACTION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DYNAMICS; ENERGY; ENTHALPY; GAS ANALYSIS; GEOMETRY; HEAT; HIGH TEMPERATURE; HYDROGEN BOND; LIFESPAN; MOLECULAR DYNAMICS; REACTION ANALYSIS; REACTION TIME; TEMPERATURE SENSITIVITY;

EID: 5044235875     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400010     Document Type: Article

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