THEORETICAL-STUDY OF WATER CLUSTERS - NONAMERS

Authors
JENSEN JO KRISHNAN PN BURKE LA
Citation
Jo. Jensen et al., THEORETICAL-STUDY OF WATER CLUSTERS - NONAMERS, Chemical physics letters, 260(3-4), 1996, pp. 499-506
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
260
Issue
3-4
Year of publication
1996
Pages
499 - 506
Database
ISI
SICI code
0009-2614(1996)260:3-4<499:TOWC-N>2.0.ZU;2-C
Abstract
The optimized structures of forty-four nonamers of water (H2O)(9) are presented. The structures were optimized using a Hartree-Fock wavefunc tion with the standard 6-311G and 6-311G** basis sets. Thermodynamic data was generated for all of the structures. Enthalpies, entropies, a nd free energies are presented and compared. Calculated infrared and R aman spectra of selected structures are also presented.