Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer

The Journal of Chemical Physics
Xiao-Gang Wang, Tucker Carrington

Abstract

We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol-8sf ab initio flexible monomer potential energy surface [C. Leforestier et al., J. Chem. Phys. 137, 014305 (2012)]. It does not have a sum-of-products or multimode form and therefore quadrature in some form must be used. To do the calculation, it is necessary to use an efficient basis set and to develop computational tools, for evaluating the matrix-vector products required to calculate the spectrum, that obviate the need to store the potential on a 12D quadrature grid. The basis functions we use are products of monomer vibrational wavefunctions and standard rigid-monomer basis functions (which involve products of three Wigner functions). Potential matrix-vector products are evaluated using the F matrix idea previously used to compute rovibrational levels of 5-atom and 6-atom molecules. When the coupling between inter- and intra-monomer coordinates is weak, this crude adiabatic type basis is efficient (only a few monomer vibrational wavefunctions are necessary), although the calculation of matrix elements is straightforward. It is much easier to use than an adiabatic basis. The product structure of the basis ...Continue Reading

References

Jul 23, 2004·The Journal of Chemical Physics·Hee-Seung Lee, John C Light
Aug 5, 2004·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Nov 13, 2004·The Journal of Chemical Physics·Maurício D Coutinho-NetoUwe Manthe
Aug 6, 2005·The Journal of Chemical Physics·Xiao-Gang WangA R W McKellar
Apr 27, 2007·The Journal of Physical Chemistry. a·Xiao-Gang Wang, Tucker Carrington
Aug 7, 2007·Angewandte Chemie·Oriol VendrellHans-Dieter Meyer
Aug 9, 2008·Physical Chemistry Chemical Physics : PCCP·Wojciech CencekAd van der Avoird
Dec 24, 2008·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
May 21, 2010·Physical Chemistry Chemical Physics : PCCP·Ad van der AvoirdGerard Meijer
Oct 15, 2010·The Journal of Chemical Physics·Richard DawesTucker Carrington
Feb 2, 2011·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Feb 2, 2011·The Journal of Chemical Physics·Ad van der Avoird, David J Nesbitt
Feb 10, 2011·The Journal of Chemical Physics·Gustavo Avila, Tucker Carrington
Jun 15, 2011·The Journal of Chemical Physics·Blithe E Rocher-CasterlineHanna Reisler
Oct 7, 2011·The Journal of Chemical Physics·Jeremy O RichardsonDavid J Wales
Dec 16, 2011·The Journal of Chemical Physics·Urszula GóraKrzysztof Szalewicz
Apr 10, 2012·The Journal of Chemical Physics·James BrownTucker Carrington
May 2, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·J TennysonR E A Kelly
May 2, 2012·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Claude Leforestier
Jul 12, 2012·The Journal of Chemical Physics·Claude LeforestierAd van der Avoird
Mar 22, 2013·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Feb 18, 2015·The Journal of Physical Chemistry. a·Piotr JankowskiKrzysztof Szalewicz
Jul 17, 2015·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Sep 30, 2015·The Journal of Physical Chemistry. a·Thomas Halverson, Bill Poirier
Oct 24, 2015·The Journal of Chemical Physics·William T S ColeRichard J Saykally
Nov 12, 2015·The Journal of Physical Chemistry. a·Phillip S Thomas, Tucker Carrington
Apr 8, 2017·The Journal of Chemical Physics·Tucker Carrington
Jun 10, 2017·The Journal of Chemical Physics·Marc OdunlamiOlivier Coulaud

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Citations

Aug 21, 2018·Physical Chemistry Chemical Physics : PCCP·Xiao-Gang Wang, Tucker Carrington
Oct 18, 2018·Physical Chemistry Chemical Physics : PCCP·Christophe L Vaillant, Marko T Cvitaš
Jan 21, 2020·Physical Chemistry Chemical Physics : PCCP·Gustavo AvilaEdit Mátyus
Dec 21, 2019·Physical Chemistry Chemical Physics : PCCP·Marko T Cvitaš, Jeremy O Richardson
Mar 3, 2020·The Journal of Chemical Physics·Mihael ErakovićMarko T Cvitaš
May 18, 2020·The Journal of Chemical Physics·Javier GarciaKrzysztof Szalewicz
Jun 4, 2020·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Jun 25, 2018·The Journal of Chemical Physics·C L VaillantS C Althorpe
Oct 10, 2020·The Journal of Chemical Physics·Mihael Eraković, Marko T Cvitaš
Dec 2, 2020·Journal of Computational Chemistry·Nityananda SahuRobert Berger
Feb 16, 2021·Physical Chemistry Chemical Physics : PCCP·Mihael Eraković, Marko T Cvitaš
Mar 11, 2021·Physical Chemistry Chemical Physics : PCCP·Alberto Martín Santa DaríaEdit Mátyus
Nov 5, 2019·The Journal of Physical Chemistry Letters·C L VaillantS C Althorpe
Apr 3, 2020·Journal of Chemical Theory and Computation·Michael P Metz, Krzysztof Szalewicz

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