Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction
[2];
[3]
- Department of Chemistry, University of Washington, Seattle, Washington 98195, United States
- Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
- Department of Chemistry, University of Washington, Seattle, Washington 98195, United States; Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, United States
We report a revision of a previously developed many-body (up to 3-body inter- actions) CCSD(T)-based potential energy surface (PES) for the hydrated proton and its extension that incorporates a simple 4-body term for the hydronium-water-water-water interactions. The new PES is parametrized from and tested against new extensive benchmark CCSD(T) Complete Basis Set (CBS) estimates of the binding energies of H3O+(H2O)n clusters, n=0-5, which include all known to date low-lying energy isomers. We report the energetics, structures and harmonic frequencies of the hydronium-water clusters using the PES and compare them against the new benchmarks as well as other best available ab initio results. This critical comparison demonstrates the high accuracy of the new many-body hydronium-water PES.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1504449
- Report Number(s):
- PNNL-SA-135496
- Journal Information:
- Journal of Chemical Theory and Computation, Vol. 14, Issue 9; ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
Full-dimensional, high-level ab initio potential energy surfaces for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2} with application to hydrogen clathrate hydrates
NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts