Reaction dynamics inside superfluid helium nanodroplets: the formation of the Ne2 molecule from Ne + Ne@(4He)N
Reaction dynamics inside superfluid helium nanodroplets: the formation of the Ne2 molecule from Ne + Ne@(4He)N
A. Vilà, M. González.
Phys. Chem. Chem. Phys., 18 (2016) 31869.
Snapshots showing the time evolution of the helium density along the Ne-Ne axis (z axis) for the Ne + Ne@(4He)500 reaction at the initial average velocity of Ne of 300 m/s (J=0).
The hybrid TDDFT approach proposed by us (J. Chem. Theory Comput., 2015, 11, 899) was extended to reactive processes involving a superfluid helium nanodroplet [A + B@4HeNv AB@4HeN’ + (N-N’)4He]; T=0.37 K. This is the first theoretical attempt to study the reaction dynamics of bimolecular type processes involving 4HeN and the Ne + Ne@4HeN reaction was considered as the first application example (J=0). We examined the influence of the nanodroplet size (N=200-1000) and initial velocity of the outer Ne atom (<v0>=120-1000 m/s). The inner Ne atom only produces a greater reduction of the velocity of the outer Ne atom in comparison to what happens in the case of the capture of a Ne atom by a pure nanodroplet. The formation of the molecule is a complex phenomenon related with the nature of the helium density waves produced and their reflection from the nanodroplet surface. This quantum treatment can also be applied to the study of the photodissociation of an arbitrary diatomic molecule in 4HeN.