THEORETICAL-STUDY OF WATER CLUSTERS .1. PENTAMER

Authors
BURKE LA JENSEN JO JENSEN JL KRISHNAN PN
Citation
La. Burke et al., THEORETICAL-STUDY OF WATER CLUSTERS .1. PENTAMER, Chemical physics letters, 206(1-4), 1993, pp. 293-296
Citations number
12
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
206
Issue
1-4
Year of publication
1993
Pages
293 - 296
Database
ISI
SICI code
0009-2614(1993)206:1-4<293:TOWC.P>2.0.ZU;2-V
Abstract
Five structures of the (H2O)5 are examined. The ring structure of (H2O )5 is compared with four trigonal bipyramid structures. Calculations w ere carried out with a Hartree-Fock wavefunction using 3-21G, 6-311G, and 6-311G* basis sets. SCF force constants were calculated with the larger basis sets and the information used to generate thermodynamic data. The enthalpies and entropies of the five structures are presente d and compared.