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,
โฆ LIBER โฆ
Theoretical study of some lower-lying water hexamer clusters
โ Scribed by C. Kozmutza; E.S. Kryachko; E. Tfirst
- Book ID
- 114143994
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 189 KB
- Volume
- 501-502
- Category
- Article
- ISSN
- 0166-1280
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