XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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POTENTIAL ENERGY SURFACES AND DYNAMICS OF SMALL H2n+1+ CLUSTERS
G. Delgado Barrio, P. Barragán, R. Pérez de Tudela, R. Prosmiti, and P. Villarreal
Instituto de Física Fundamental, CSIC, Serrano 123, 28006 Madrid, Spain
Results of recent studies on the H2n+1+ clusters will be presented. Nowdays for the first members of this series high accurate ab initio electronic structure calculations can be carried out. However, a reliable global representation of even the H5+ PES is still an open and challenging problem [1]. Thus, here an alternative approach following the idea of ab initio molecular dynamics simulations, that combines nuclear dynamics methods with first-principles electronic structure calculations within the DFT framework is adopted. Such DFT approach using the B3(H) hybrid functional, specially designed for hydrogen-only systems, allows to carry out reliable dynamics calculations, classical/quantum mechanical ones, by computing the potential value at a given configuration, on the fly, with both reasonable accuracy and at low computational cost without any posterior parametrization procedure of the surface [2]. It was found that the DFT/B3(H) approach provides a reliable global description of the potential surface of the H5+ cluster Based on the B3(H) surface both classical and path integral Monte Carlo (CMC,PIMC) calculations at low temperature are carried out to investigate quantum effects on the internal proton transfer (see figure (b)), and thermal structural fluctuations on the vibrational zero-point structure of H5+ cluster [3]. Such findings are of particular interest for studying larger species of the Hn+ clusters, as well as gas-phase solvation effects, cluster fragmentation, and collision processes in astrophysical applications[4,6].

References

[1] A. Aguado, P. Barragán, R. Prosmiti, G. Delgado-Barrio, P. Villarreal, and O.Roncero J. Chem. Phys. 133, 024306 (2010).
[2] P. Barragán, R. Prosmiti, O. Roncero, A. Aguado, P. Villarreal, and G. Delgado-Barrio, J. Chem. Phys. 133, 054303 (2010).
[3]R. Pérez de Tudela, P. Barragán, R. Prosmiti, P. Villarreal, and G. Delgado-Barrio, J. Phys. Chem. A 115(2011)2483
[4] P. Barragán et al. Phys.Scr. 2011 In press
[5] R. Prosmiti et al., J. Phys. Chem. A 107, 4768 (2003)
[6] P. Barragán et al., (in preparation)


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