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 water clusters: octamer
β Scribed by James O. Jensen; P.N. Krishnan; Luke A. Burke
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 422 KB
- Volume
- 246
- Category
- Article
- ISSN
- 0009-2614
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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,
Fifteen different structures of the water hexamer found ab initio within ## Ε½ . the 6-311G d, p basis set in the interval of 1.75 kcalrmol above the global minimum represent an unprecedented wide range of conformational plasticity of liquid water. The present work also provides the first ab initi
Ab initio Hartree-Fock and Moller-Plesset second-order perturbation calculations have been performed on several structures of the water octamer which are expected to be in low-lying energy states. The ab initio results calculated with double zeta plus polarization basis sets predict that the global