The dynamics of water hexamer isomerization
โ Scribed by E. D. Belega; K. A. Tatarenko; D. N. Trubnikov; E. A. Cheremukhin
- Book ID
- 111472509
- Publisher
- Pleiades Publishing
- Year
- 2009
- Tongue
- English
- Weight
- 435 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1990-7931
No coin nor oath required. For personal study only.
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The wet electron -an electron interacting with a small cluster of water molecules -is a simple yet fundamental system for understanding the behavior of electrons in complex molecular systems. A comprehensive post Hartree-Fock ab initio study is performed on the wet electron in various water hexamer
Three water hexamer structures found with a 3-2 1G basis set molecular orbital optimization method were explored with the HF//6-3 1 lG\* and HF/6-3 1 lG\*\* basis sets. Thermodynamic quantities and IR and Raman spectra were calculated. With the larger basis set the differences in electronic energy,