The Binding Energies of the D2d and S4 Water Octamer Isomers: High-level Electronic Structure and Empirical Potential Results
Journal Article
·
· Journal of Chemical Physics, 120(2):823-828
The MP2 complete basis set (CBS) limit for the binding energy of the two low-lying water octamer isomers of D2d and S4 symmetry is estimated at -72.7±0.4 kcal/mol using the family of augmented correlation-consistent orbital basis sets of double through quintuple zeta quality. The largest MP2 calculation with the augmented quintuple zeta (aug-cc-pV5Z) basis set produced binding energies of -73.70 (D2d) and -73.67 kcal/mol (S4). The effects of higher correlation, computed at the CCSD(T) level of theory, are estimated at <0.1 kcal/mol. The newly established MP2/CBS limit for the water octamer is reproduced quite accurately by the newly developed all atom polarizable, flexible interaction potential (TTM2-F). The TTM2-F binding energies of –73.21 (D2d) and –73.24 kcal/mol (S4) for the two isomers are just 0.5 kcal/mol (or 0.7%) larger than the MP2/CBS limit.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15007027
- Report Number(s):
- PNNL-SA-39513; 3565; KC0301020
- Journal Information:
- Journal of Chemical Physics, 120(2):823-828, Journal Name: Journal of Chemical Physics, 120(2):823-828
- Country of Publication:
- United States
- Language:
- English
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