A COMPUTATIONAL TREATMENT OF THE GAS-PHASE THERMODYNAMICS OF THE WATER DIMER IN FLEXIBLE POTENTIALS

Authors
SLANINA Z
Citation
Z. Slanina, A COMPUTATIONAL TREATMENT OF THE GAS-PHASE THERMODYNAMICS OF THE WATER DIMER IN FLEXIBLE POTENTIALS, Thermochimica acta, 222(1), 1993, pp. 1-8
Citations number
44
Categorie Soggetti
Chemistry Analytical
Journal title
Thermochimica acta → ACNP
ISSN journal
00406031
Volume
222
Issue
1
Year of publication
1993
Pages
1 - 8
Database
ISI
SICI code
0040-6031(1993)222:1<1:ACTOTG>2.0.ZU;2-O
Abstract
The MCY-type semi-rigid, and the BJH- and MCY-type flexible water-wate r potentials are used for evaluation of the structure, energetics, vib rations, and thermodynamics of the water dimer. The study includes cal culations of the populations of water dimer in the saturated steam abo ve ice and liquid water.