Formation pathways of DMSO from DMS-OH in the presence of O2 and NOx: A theoretical study

Journal of Computational Chemistry

Volumn 30, Issue 2, 2009, Pages 173-182

  Ramírez Anguita, Juan M ^a   González Lafont, Ángels ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

DMS oxidation process by addition of OH; DMSO formation pathways; Free energy barriers; Gas phase potential energy surface; NO x dependent pathways

Indexed keywords

DIAMONDS; ELECTRONIC STRUCTURE; ENERGY BARRIERS; FLOW OF FLUIDS; FREE ENERGY; NITRIC OXIDE; NITROGEN OXIDES; OXIDATION; OXIDATION RESISTANCE; OXYGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SIPHONS; SULFUR COMPOUNDS;

DMS OXIDATION PROCESS BY ADDITION OF OH; DMSO FORMATION PATHWAYS; FREE ENERGY BARRIERS; GAS-PHASE POTENTIAL ENERGY SURFACE; NO X-DEPENDENT PATHWAYS;

DIMETHYL SULFOXIDE;

DIMETHYL SULFIDE; DIMETHYL SULFOXIDE; NITRIC OXIDE; OXYGEN; SULFIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; METABOLISM; OXIDATION REDUCTION REACTION; QUANTUM THEORY; THERMODYNAMICS;

COMPUTER SIMULATION; DIMETHYL SULFOXIDE; MODELS, CHEMICAL; NITRIC OXIDE; OXIDATION-REDUCTION; OXYGEN; QUANTUM THEORY; SULFIDES; THERMODYNAMICS;

EID: 58249093571     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21049     Document Type: Article

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