THEORETICAL-STUDY OF WATER CLUSTERS - HEPTAMERS

Authors
JENSEN JO KRISHNAN PN BURKE LA
Citation
Jo. Jensen et al., THEORETICAL-STUDY OF WATER CLUSTERS - HEPTAMERS, Chemical physics letters, 241(3), 1995, pp. 253-260
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
241
Issue
3
Year of publication
1995
Pages
253 - 260
Database
ISI
SICI code
0009-2614(1995)241:3<253:TOWC-H>2.0.ZU;2-K
Abstract
Seven structures of the (H2O)(7) are examined. Calculations were carri ed 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 enthalpi es, entropies, and flee energies of the seven structures are presented and compared. Infrared and Raman spectra are also calculated and exam ined.