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A variant of a new empirical method, enables one fo express a collinear triaromic potential energy surface as a Family of Morse curves along “natural” bond order coordinates orthogonal to the reaction coordinate. The procedure depends on a single adjustable parameter which is related to the barrier-s height. Because an analytical expression for the number of vibrational states of a Morse oscill...

We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three and higher body interactions. In this way, the suggested model becomes computationally tractable, since no information from long n-body (bulk) simulations is r...

The cumulative reaction probability is calculated for the H,+OH+H+H,O reaction in its full (six) dimensionality for total angular momentum J=O. The calculation, which should give the (numerically) exact result for the assumed potential energy surface, yields the cumulative reaction probability directly, without having to solve the complete state-to-state reactive scattering problem. Higher angu...

Numerical studies are providing novel information on the physical processes associated to physical aging. The process of aging has been shown to consist in a slow process of explorations of deeper and deeper minima of the system potential energy surface. In this article we compare the properties of the basins explored in equilibrium with those explored during the aging process both for sudden t...

Novel low-energy structures are found on the potential energy surfaces of the neutral, cationic and anionic gold clusters Au5≤n≤8(Z = 0,±1) and on the neutral potential energy surface of Au9. These structures provide new insights on the 2D ⇒ 3D transition in small neutral and charged gold clusters. It is demonstrated that the size threshold for the 2D 3D coexistence is lower for cationic than n...