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• W2023142103 abstract "Classical 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 C2v 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 C2 axis of H5+, connecting the symmetric C2v 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." @default.
• W2023142103 created "2016-06-24" @default.
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• W2023142103 date "2011-03-10" @default.
• W2023142103 modified "2023-09-23" @default.
• W2023142103 title "Internal Proton Transfer and H₂ Rotations in the H₅⁺ Cluster: A Marked Influence on Its Thermal Equilibrium State" @default.
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• W2023142103 doi "https://doi.org/10.1021/jp200392w" @default.
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