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Addition complexes of dimethyl sulfide (DMS) and OH radical and their reactions with O2 by ab initio and density functional theory

✍ Scribed by Liming Wang; Jingsong Zhang


Book ID
114141438
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
171 KB
Volume
543
Category
Article
ISSN
0166-1280

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Ab initio and density functional theory (DFT) methods have been applied to generated geometries of chemical systems built only from nitrogen and oxygen. The results of hybrid, local, and nonlocal DFT methods were compared with ab initio HF and MP2 methods. The suitability of DFT methods for modeling