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Theoretical study of water clusters: Heptamers

✍ Scribed by James O. Jensen; P.N. Krishnan; Luke A. Burke

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
428 KB
Volume
241
Category
Article
ISSN
0009-2614

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✦ Synopsis

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.

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