Water Hexamers Stability Ordering.

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Presentation transcript:

Water Hexamers Stability Ordering

What I will talk about reasons to research differences in structures differences in ways to calculate inconclusive conclusions

Water is phenomenal Ice Structure Hydrogen Bonding Climate/Ocean Currents

Why Water Hexamers? Smaller water clusters (n=3-5) have an almost two dimentional structure Larger clusters (n=7-12) maintain a more 3-D shape The six oxygens in the water hexamer represent the transition from a more flat to a more 3-D shape

Two Structures ring prism

more hexamers cage bag

~more hexamers~ boat book

one more hexamer chair

Question How does the stability of different shapes of water hexamers change, with and without the inclusion of zero point energy?

Stabilities without ZPE (kcal/mol) PM3 HF PBE PBE1W BLYP B3LYP boat bag prism 0.52 0.13 0.24 0.16 cage 0.25 0.11 chair 0.69 0.27 0.39 0.37 0.2 ring 0.87 1 0.43 0.59 0.47 1.1 book 0.45 1.8 1.4 1.5 1.7 0.88 2.2 1.6 1.3 0.96

Zero Point Energy ZPE – the vibrations of a molecule at 0 Kelvin

The stabilities with ZPE(kcal/mol) PM3 HF PBE PBE1W BLYP B3LYP prism 0.00 cage 1.36 0.55 0.74 0.17 0.65 0.52 bag 2.19 0.59 1.04 0.22 1.42 0.80 boat 2.36 2.25 2.58 ring 1.47 2.68 2.26 book 2.99 2.28 2.82 chair 1.51 3.97 3.19 3.02 3.90 2.95 1.72 5.54 4.54 3.18 3.00 1.87 5.55 4.58

Comparison The results were a little more uniform when ZPE was included

Method details PM3 HF/aug-cc-pVTZ (for O)and cc-pVTZ (for H) MP2/(same as HF)* DFT methods: PBE/aug-cc-pVTZ PBE1W/6-311+G(2d,2p) BLYP/6-31+G(d,p) B3LYP/6-31+G(d,2p) *(still to come)

References: Favorite articles: - Kozmutza, C.; Kryachko, E.S.; Tfirst, E. THEOCHEM, 2000, 501, 435. - Ludwig, R. Ange. Chem. Intl. 2001, 40, 1809. - Yoshioki, S. J. Mol. Graphics and Modelling 2003, 21, 487. Favorite people: - Erin Dahlke - Professor Truhlar Thanks MSI!