Title of article
Theoretical study of water clusters: Heptamers
Author/Authors
Jensen، نويسنده , , James O. and Krishnan، نويسنده , , P.N. and Burke، نويسنده , , Luke A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1995
Pages
8
From page
253
To page
260
Abstract
Seven structures of the (H2O)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.
Journal title
Chemical Physics Letters
Serial Year
1995
Journal title
Chemical Physics Letters
Record number
1770970
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