Much attention has been paid to the dynamics of both activated gas-phase bimolecular
reactions, which feature monotonically increasing integral cross sections and Arrhenius …

Different methods of constructing potential energy surfaces in polyatomic systems are
reviewed, with the emphasis put on fitting, interpolation, and analytical (defined by functional …

Open-shell halogen (X= F, Cl, Br) atoms form entrance-channel complexes with H 2 O,
which play an important role in the X+ H 2 O reactions. To understand their structures and …

Reactions of hydroxyl (OH) and hydroperoxyl (HO2) are important for governing the
reactivity of combustion systems. We performed post-CCSD (T) ab initio calculations at the …

We performed a theoretical study on the double hydrogen shift isomerization reaction of a
six carbon atom Criegee intermediate (C6-CI), catalyzed by formic acid (HCOOH), to …

We determine benchmark geometries and relative energies for the stationary points of the
Cl+ CH3X [X= F, Cl, Br, I] reactions. We consider four possible reaction pathways: hydrogen …

A full-dimensional analytical potential energy surface (PES) for the OH+ NH 3→ H 2 O+ NH
2 gas-phase reaction was developed based exclusively on high-level ab initio calculations …

The gas-phase reaction Cl+ NH 3→ HCl+ NH 2 is a prototypical hydrogen abstraction
reaction, whose minimum energy path involves several intermediate complexes. In this …

Pyrolytic dissociation of Cl 2 is employed to dope helium droplets with single Cl atoms.
Sequential addition of NH 3 to Cl-doped droplets leads to the formation of a complex …

Based on a combination of valence-bond and molecular mechanics functions which were
fitted to high-level ab initio calculations, we constructed an analytical full-dimensional …