Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces
10.1063/1.1645777
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D2O)2 microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically “tuned” SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

Bibliography

Goldman, N., & Saykally, R. J. (2004). Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces. The Journal of Chemical Physics, 120(10), 4777–4789.

Authors 2
  1. Nir Goldman (first)
  2. R. J. Saykally (additional)
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Dates
Type When
Created 21 years, 6 months ago (Feb. 26, 2004, 6:03 p.m.)
Deposited 1 year, 6 months ago (Feb. 11, 2024, 12:05 a.m.)
Indexed 3 weeks ago (Aug. 5, 2025, 8:56 a.m.)
Issued 21 years, 5 months ago (March 8, 2004)
Published 21 years, 5 months ago (March 8, 2004)
Published Print 21 years, 5 months ago (March 8, 2004)
Funders 0

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@article{Goldman_2004, title={Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1645777}, DOI={10.1063/1.1645777}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Goldman, Nir and Saykally, R. J.}, year={2004}, month=mar, pages={4777–4789} }