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Theoretical study of water clusters: Heptamers by James O. Jensen; P.N. Krishnan; Luke A. Burke is a Physics and Astronomy article available to read on EtoBox.

What is Theoretical study of water clusters: Heptamers about?

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, and free energies of the seven structures are presented and compared. Infrared and Raman spectra are also calculated and examined.

Who reads Theoretical study of water clusters: Heptamers?

Author

James O. Jensen; P.N. Krishnan; Luke A. Burke

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1995

Language

EN

Field

Physics and Astronomy (Physical Sciences)