Mechanism and kinetic studies for OH radical-initiated atmospheric oxidation of methyl propionate

Atmospheric Environment

Volumn 63, Issue , 2012, Pages 14-21

  Sun, Xiaoyan ^a   Hu, Yueming ^a   Xu, Fei ^a   Zhang, Qingzhu ^a   Wang, Wenxing ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

Atmospheric oxidation; Kinetic parameters; Methyl propionate; OH radicals; Reaction mechanism

Indexed keywords

ALKOXY RADICALS; ATMOSPHERIC CONDITIONS; ATMOSPHERIC OXIDATION; B3LYP/6-31G; BASIS SET EFFECTS; CCSD; COUPLED-CLUSTER THEORY; DOUBLE EXCITATIONS; GEOMETRY OPTIMIZATION; MECHANISM AND KINETICS; METHYL PROPIONATES; MOLECULAR ORBITAL THEORY; OH RADICAL; OXIDATION MECHANISMS; PERTURBATION THEORY; REACTION MECHANISM; SECOND ORDERS; SINGLE-POINT ENERGY; SMALL-CURVATURE TUNNELING; TRANSITION STATE; TRIPLE EXCITATION;

FREE RADICALS; KINETIC PARAMETERS; MOLECULAR ORBITALS; RATE CONSTANTS;

OXIDATION;

3 OXO METHYL PROPIONATE; HYDROXYL RADICAL; PROPIONIC ACID DERIVATIVE; UNCLASSIFIED DRUG;

AIR TEMPERATURE; ATMOSPHERIC CHEMISTRY; ELECTRON; HYDROXYL RADICAL; MOLECULAR ANALYSIS; ORGANIC COMPOUND; OXIDATION; REACTION KINETICS; REACTION RATE;

ARTICLE; ATMOSPHERIC OXIDATION; CANONICAL VARIATIONAL TRANSITION STATE THEORY; KINETICS; MOLLERE PLESSET PERTURBATION THEORY; OXIDATION; PRIORITY JOURNAL; THEORY; THERMODYNAMICS;

EID: 84866987943     PISSN: 13522310     EISSN: 18732844     Source Type: Journal    
DOI: 10.1016/j.atmosenv.2012.08.045     Document Type: Article

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