Dissemin is shutting down on January 1st, 2025

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American Physical Society, Physical Review Letters, 18(84), p. 4072-4075, 2000

DOI: 10.1103/physrevlett.84.4072

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Water pair and three-body potential of spectroscopic quality from ab initio calculations

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Data provided by SHERPA/RoMEO

Abstract

We present the first pair plus three-body potential of water from ab initio calculations that quantitatively reproduces the experimental far-infrared spectra of the water dimer and trimer. The dimer spectrum was obtained from the pair potential through rigorous six-dimensional quantum calculations of the vibration- rotation-tunneling levels. The three-body interactions, together with the pair potential, produce an accurate representation of the hydrogen bond torsional levels of the water trimer.