Seven structures of the (H20) 7 are examined. Calculations were carried out with a Hartree-Fock wavefunction using the 6-311G \*, and 6-311G \* " basis sets. SCF force constants were calculated with both basis sets and the information used to generate thermodynamic data. The enthalpies, entropies, a
Theoretical study of dihydrogen bonded clusters of water with tetrahydroborate
β Scribed by Abedien Zabardasti; Nahid Zare; Masume Arabpour
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 285 KB
- Volume
- 22
- Category
- Article
- ISSN
- 1040-0400
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π SIMILAR VOLUMES
Five structures of the (H\*O) 5 arc examined. The ring structure of ( H20)) is compared with four trigonal bipyramid structures. Calculations were carried out with a Hartree-Fock wavefunction using 3-2 IG, 6-3 11 G\*, and 6-3 11 G" basis sets. SCF force constants were calculated with the larger basi
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,