Title of article
Theoretical study of water clusters: nonamers
Author/Authors
Jensen، نويسنده , , James O. and Krishnan، نويسنده , , Pallassana N. and Burke، نويسنده , , Luke A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1996
Pages
8
From page
499
To page
506
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.
Journal title
Chemical Physics Letters
Serial Year
1996
Journal title
Chemical Physics Letters
Record number
1778441
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