New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2

The Journal of Chemical Physics
Xinchuan HuangAd van der Avoird

Abstract

We report a new full-dimensional potential energy surface (PES) for the water dimer, based on fitting energies at roughly 30,000 configurations obtained with the coupled-cluster single and double, and perturbative treatment of triple excitations method using an augmented, correlation consistent, polarized triple zeta basis set. A global dipole moment surface based on Moller-Plesset perturbation theory results at these configurations is also reported. The PES is used in rigorous quantum calculations of intermolecular vibrational frequencies, tunneling splittings, and rotational constants for (H2O)2 and (D2O)2, using the rigid monomer approximation. Agreement with experiment is excellent and is at the highest level reported to date. The validity of this approximation is examined by comparing tunneling barriers within that model with those from fully relaxed calculations.

References

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Mar 3, 2007·Science·Robert BukowskiAd van der Avoird

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Citations

Jun 15, 2011·The Journal of Chemical Physics·Blithe E Rocher-CasterlineHanna Reisler
Jan 19, 2010·The Journal of Chemical Physics·Kirill Kuyanov-ProzumentAndrey F Vilesov
Jan 15, 2008·The Journal of Chemical Physics·Ad van der Avoird, Krzysztof Szalewicz
Aug 14, 2009·The Journal of Chemical Physics·Yimin WangJoel M Bowman
Jun 10, 2008·The Journal of Chemical Physics·Mal-Soon LeeS Scandolo
Oct 7, 2011·The Journal of Chemical Physics·Jeremy O RichardsonDavid J Wales
Nov 18, 2011·The Journal of Chemical Physics·Ryan P Steele, John C Tully
Mar 25, 2011·The Journal of Chemical Physics·Eugene KamarchikJoel M Bowman
Feb 2, 2011·The Journal of Chemical Physics·Ad van der Avoird, David J Nesbitt
Jun 21, 2012·The Journal of Chemical Physics·F RichterC Pouchan
Jul 12, 2012·The Journal of Chemical Physics·Claude LeforestierAd van der Avoird
May 24, 2014·The Journal of Chemical Physics·Urszula GóraKrzysztof Szalewicz
Mar 19, 2016·Science·Jeremy O RichardsonStuart C Althorpe
Mar 24, 2016·The Journal of Chemical Physics·Edit MátyusStuart C Althorpe
Oct 17, 2015·The Journal of Chemical Physics·Joel D Mallory, Vladimir A Mandelshtam
Oct 24, 2015·The Journal of Chemical Physics·William T S ColeRichard J Saykally
Feb 6, 2018·Annual Review of Physical Chemistry·Chen QuJoel M Bowman
Aug 9, 2008·Physical Chemistry Chemical Physics : PCCP·Wojciech CencekAd van der Avoird
Mar 10, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Melanie Schnell
May 2, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Claude Leforestier
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Feb 2, 2011·Physical Chemistry Chemical Physics : PCCP·Terry J Frankcombe, Michael A Collins
Mar 17, 2018·The Journal of Chemical Physics·Giovanni Di LibertoMichele Ceotto
Aug 11, 2020·The Journal of Chemical Physics·Emilio Méndez, Daniel Laria
Dec 2, 2020·Journal of Computational Chemistry·Nityananda SahuRobert Berger
Oct 22, 2009·The Journal of Physical Chemistry. B·Piotr A PieniazekJ L Skinner
May 30, 2009·The Journal of Physical Chemistry. a·Claude LeforestierAd van der Avoird

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