论文信息 - Invariant energy partitions in chemical reactions and cluster dynamics simulations

Invariant energy partitions in chemical reactions and cluster dynamics simulations

Abstract A separation of intra and intermolecular degrees of freedom, based on an invariant phase-space hyperangular momentum approach, is proposed as useful alternative to the usual roto-vibrational mode analysis. Two partitions (hyperspherical and projective) of the kinetic energy are here illustrated for simulations of chemical reactions and shown interesting to analyze caloric curves of clusters. Case studies are Ar13 and Ar38.

[1] Thomas L. Beck,et al. Solid–liquid phase changes in simulated isoenergetic Ar13 , 1986 .

[2] J. Doye,et al. THE DOUBLE-FUNNEL ENERGY LANDSCAPE OF THE 38-ATOM LENNARD-JONES CLUSTER , 1998, cond-mat/9808265.

[3] Vincenzo Aquilanti,et al. Phase-space invariants for aggregates of particles: hyperangular momenta and partitions of the classical kinetic energy. , 2004, The Journal of chemical physics.

[4] D. L. Freeman,et al. Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble , 2000, physics/0003068.

[5] Vincenzo Aquilanti,et al. Global view of classical clusters: the hyperspherical approach to structure and dynamicsPresented at the Second International Meeting on Photodynamics, Havana, Cuba, February 10???16 2002. , 2002 .

[6] H. Haberland,et al. Phase transitions in clusters , 2002 .

[7] Vincenzo Aquilanti,et al. Benchmark rate constants by the hyperquantization algorithm. The F + H2 reaction for various potential energy surfaces: features of the entrance channel and of the transition state, and low temperature reactivity , 2005 .

[8] V. Aquilanti,et al. Reactivity enhanced by under-barrier tunneling and resonances: the F+H2→HF+H reaction , 2003 .

[9] Vincenzo Aquilanti,et al. Phase-space invariants as indicators of the critical behavior of nanoaggregates. , 2004, Physical review letters.