Potential energy surfaces of semi-spheroidal atomic clusters

QTAIM study of Bonding and Structure of Pure Atomic Clusters,Part III : Nn Clusters (n= 4,6)

DFT and QTAIM computations have been performed on numbers of pure nitrogen cluster speciesi.e. Nn (n = 4, 6) for investigating the structure and bonding. This study is critical since thesemolecules have been nominated as the good synthetic targets of High Energy Materials (HEM).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. Thislatter concept was searche...

Potential Energy Surfaces

Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Atomic Clusters on Surfaces: Interaction, Structure, and Stability

Surface relaxation and finite temperature properties of the (0001) Be surface are studied using many-body potentials and classical molecular dynamics method. The calculations show a large surface relaxation, in excellent agreement with experimental results. We obtain from the finite temperature simulations the melting point of bulk Be in good agreement with the experimental value. Thermal stabi...

An overview on potential energy surfaces of rare-gas dihalogen van der Waals clusters

In this review we report on interaction potential surface calculations of Rg–XY (Rg = rare gas and X, Y = halogens) van der Waals (vdW) complexes. Experimental data available on the structure and dynamics of such systems mainly originate from the B← X excitation spectroscopy and, therefore, potential surfaces for both electronic states involved are required for the theoretical treatments. Hence...