화학공학소재연구정보센터
Chemical Physics Letters, Vol.462, No.4-6, 243-245, 2008
Dielectric constant of water from free energies of H-bond formation in (H2O)(n) clusters
Free energies of formation of (H2O)n clusters (n=2-20), calculated at a number of levels of theory by Mejias and Lago [J.A. Mejias, S. Lago, J. Chem. Phys., 113 (2000) 7306] and by Day and Pachter [P. Day, R. Pachter, J. Chem. Phys., 112 (2000) 2063], have been utilised to calculate the Kirkwood- Frohlich correlation factor and static dielectric constant (e) of water at a number of temperatures. Results are in fair agreement with experimental values. The calculated e values follow the same decreasing trend with increase in temperature as the experimental values. (c) 2008 Published by Elsevier B. V.