Author/Authors :
Jensen، نويسنده , , James O. and Krishnan، نويسنده , , Pallassana N. and Burke، نويسنده , , Luke A.، نويسنده ,
Abstract :
The optimized structures of forty-four nonamers of water (H2O)9 are presented. The structures were optimized using a Hartree-Fock wavefunction with the standard 6-311G∗ and 6-311G∗∗ basis sets. Thermodynamic data was generated for all of the structures. Enthalpies, entropies, and free energies are presented and compared. Calculated infrared and Raman spectra of selected structures are also presented.
