engleski

Quantum dynamics in water clusters

The ring-polymer instanton method is used to calculate tunneling pathways and hence tunneling splitting patterns of the water dimer, trimer, pentamer, and hexamer prism. We discuss recent developments to improve the efficiency of thismethod and present results utilizing the MB-pol potential-energy surface. We explain how the symmetry analysis can be performed in an automatic manner in order to obtain the splitting pattern and to assign the levels.

water clusters ; instantons ; tunnelling ; vibrational spectroscopy ; quantum dynamics

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