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Internal proton transfer and H2 rotations in the H 5 + cluster: A marked influence on its thermal equilibrium state

AuthorsPérez de Tudela, Ricardo ; Barragán, Patricia ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date2011
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A 115: 2483- 2488 (2011)
AbstractClassical and path integral Monte Carlo (CMC, PIMC) >on the fly> calculations are carried out to investigate anharmonic quantum effects on the thermal equilibrium structure of the H5 + cluster. The idea to follow in our computations is based on using a combination of the above-mentioned nuclear classical and quantum statistical methods, and first-principles density functional (DFT) electronic structure calculations. The interaction energies are computed within the DFT framework using the B3(H) hybrid functional, specially designed for hydrogen-only systems. The global minimum of the potential is predicted to be a nonplanar configuration of C 2v symmetry, while the next three low-lying stationary points on the surface correspond to extremely low-energy barriers for the internal proton transfer and to the rotation of the H2 molecules, around the C 2 axis of H5 +, connecting the symmetric C 2v minima in the planar and nonplanar orientations. On the basis of full-dimensional converged PIMC calculations, results on the quantum vibrational zero-point energy (ZPE) and state of H5 + are reported at a low temperature of 10 K, and the influence of the above-mentioned topological features of the surface on its probability distributions is clearly demonstrated. © 2011 American Chemical Society.
Identifiersdoi: 10.1021/jp200392w
issn: 1089-5639
Appears in Collections:(CFMAC-IFF) Artículos
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