THEORETICAL-STUDY OF WATER CLUSTERS - OCTAMER

Twenty nine structures of the (H2O)(8) 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 basi s sets and the information used to generate thermodynamic data. The en thalpies, entropies, and free energies of the twenty nine structures a re presented and compared, It is shown that entropy scales Linearly wi th spatial extent of the cluster size. This allows calculation of entr opy per volume of water cluster. Infrared and Raman spectra of three s tructures, cube, di-ring and ring, are also presented.