Roundabout (RA) is an important indirect mechanism for gas-phase X–+ CH3Y→ XCH3+ Y–
SN2 reactions at a high collision energy. It refers to the rotation of the CH3-group by half or …

Nonstatistical dynamics is important for many chemical reactions. The Rice-Ramsperger-
Kassel-Marcus (RRKM) theory of unimolecular kinetics assumes a reactant molecule …

Chemical dynamics simulations were performed to study the unimolecular dissociation of
randomly excited Na+(Bz) and Na+(Bz) 2 clusters; Bz= benzene. The simulations were …

HO3˙ has been postulated as a reservoir for OH˙ in various atmospheric reactions. Under
collision-free conditions, experiments indicate that the lifetime of this species should be …

The reaction CH 3 NC⇌ CH 3 CN, a model reaction for the study of unimolecular
isomerization, is important in astronomy and atmospheric chemistry and has long been …

Chemical dynamics simulations were used to study Bz+ Na+ (Bz)→ Na+ (Bz) 2* association
and the ensuing dissociation of the Na+ (Bz) 2* cluster (Bz= benzene). An interesting and …

In a previous UB3LYP/6-31G* direct dynamics simulation, non-Rice–Ramsperger–Kassel–
Marcus (RRKM) unimolecular dynamics was found for vibrationally excited 1, 2-dioxetane …

Unimolecular dissociation dynamics of a model three degree of freedom triatomic molecule
is studied in order to understand the mechanisms for deviations from statisticality …

Following work by Slater and Bunker, the unimolecular rate constant versus collision
frequency, k uni (ω, E), is expressed as a convolution of unimolecular lifetime and collisional …

γ-Ketohydroperoxide [3-(hydroperoxy) propanal] is an important reagent in synthetic
chemistry and, in particular, oxidation reactions. It is considered to be a precursor for …