Water Pair and Three-Body Potential of Spectroscopic Quality fromAb InitioCalculations
- 1 May 2000
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 84 (18) , 4072-4075
- https://doi.org/10.1103/physrevlett.84.4072
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.Keywords
This publication has 25 references indexed in Scilit:
- Quantitative characterization of the water trimer torsional manifold by terahertz laser spectroscopy and theoretical analysis. II. (H2O)3The Journal of Chemical Physics, 1999
- Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with split Wigner pseudospectral approach. II. Improvements and tests of additional potentialsThe Journal of Chemical Physics, 1999
- Quantitative characterization of the (D2O)3 torsional manifold by terahertz laser spectroscopy and theoretical analysisThe Journal of Chemical Physics, 1999
- Characterization of the (D2O)2 Hydrogen-Bond-Acceptor Antisymmetric Stretch by IR Cavity Ringdown Laser Absorption SpectroscopyThe Journal of Physical Chemistry A, 1998
- Pseudorotation in Water Trimer Isotopomers Using Terahertz Laser SpectroscopyThe Journal of Physical Chemistry A, 1997
- Characterization of a cage form of the water hexamerNature, 1996
- Water ClustersScience, 1996
- Dynamics of Structural Rearrangements in the Water TrimerJournal of the American Chemical Society, 1994
- The submillimeter rotation tunneling spectrum of the water dimerJournal of Molecular Spectroscopy, 1991
- Measurement of the perpendicular rotation-tunneling spectrum of the water dimer by tunable far infrared laser spectroscopy in a planar supersonic jetThe Journal of Chemical Physics, 1989