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Issue 3, 2020
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Quantum tunnelling pathways of the water pentamer

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Abstract

We apply the semiclassical instanton method to calculate all feasible tunnelling pathways in the water pentamer. Similarly to the water trimer, there are labile flip dynamics as well as a number of different bifurcation pathways coupled to flips. In contrast to the trimer, the puckering motion of the oxygen ring makes the ring-polymer instanton approach difficult to converge, a problem which is resolved by using a recently developed time-independent formalism of the method. We use the results to predict the complete ground-state tunnelling splitting pattern of 320 states, which should help in the continuing effort to assign the experimental spectrum. A comparison between the rearrangement pathways in the water trimer and pentamer sheds light on the many-body cooperative effects of hydrogen bonding which are important for a full understanding of the liquid state.

Graphical abstract: Quantum tunnelling pathways of the water pentamer

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Article information


Submitted
11 Oct 2019
Accepted
30 Nov 2019
First published
02 Dec 2019

Phys. Chem. Chem. Phys., 2020,22, 1035-1044
Article type
Paper

Quantum tunnelling pathways of the water pentamer

M. T. Cvitaš and J. O. Richardson, Phys. Chem. Chem. Phys., 2020, 22, 1035
DOI: 10.1039/C9CP05561D

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