Ab initio molecular dynamics studies of the OH+D2→HOD+D reaction: Direct classical trajectory calculations by MP2

Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H2 → H2O + H and Isotopologues

“…These include oxidation of CH 4 and other volatile organic compounds, which produce formaldehyde as byproducts; photolysis of formaldehyde produces H 2 . The title reaction has been extensively studied both experimentally − and theoretically, − and its isotopic variants have been reviewed. , Generally, there is good agreement among the experiments and among the theoretical models, but some of the latter are more accurate than others.…”

Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

“…The method was used to study the formation 12 and protonation of nitric acid, 13 as well as related systems; 14 photodetachment of an anion complex, (F À )(H 2 O) 4 , 15 S N 2 reactions; 16 unimolecular dissociation of H 2 CO and related molecules; 17,18 abstraction reactions of H atoms 19 and a few others. As the merits of MP2 in MD calculations became increasingly recognized, many more applications of the method were reported, including additional studies of nitric acid formation; [20][21][22][23][24] ionization dynamics (and the reverse process of electron capture); [25][26][27][28][29][30][31] S N 2 reactions; [32][33][34] dynamics in the transition state region, also in the context of unimolecular reactions; [35][36][37][38] hydrogen atom abstraction and elimination reactions [39][40][41][42][43][44] and a host of other processes. In the last several years, the use of MD-MP2 has become quite extensive, especially for polyatomic systems of small to moderate sizes.…”