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- W2321703491 abstract "Classical and path integral Monte Carlo studies for the H+5 cluster and its deuterated counterpart are reported, based an analytical CCSD(T) potential surface, and a novel realistic DFT on the fly based potential schemes. Thermal equilibrium energies and probability density distributions are obtained for H+5 and D+5, and their molecular structure shows strong spatial delocalization with highly anharmonic character. The implementation of such combined PIMC/DFT approach to study nuclear quantum fluctuation the electronic properties of larger protonated hydrogen clusters is also discussed." @default.
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- W2321703491 date "2012-11-05" @default.
- W2321703491 modified "2023-09-24" @default.
- W2321703491 title "Direct Path-Integral Monte-Carlo simulations of H+5/D+5clusters: thermal equilibrium state properties" @default.
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