Isotopic difference in the water second virial coefficient: a refined evaluation within non-rigid BJH- and MCY-type potentials

✍ Scribed by Zdenĕk Slanina

• Book ID: 103029902
• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 470 KB
• Volume: 179
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)85166-t

✦ Synopsis

The BJH-and MCY-type water-water non-rigid potentials are used for evaluation ofthe isotopic difference in the second virial coefficient of light and heavy water. The potential energy term is adjusted to yield a best reproduction of the observed values of the energy difference. It has been found for the flexible potentials that the best fit requires a decrease of the energy-minimum depth. The decrease amounts to about 1 kJ/mol for the MCY-type flexible potentials and 2-6 kJ/mol for the BJH-type flexible potentials. The finding is consistent with recently suggested potential energy refinement adjusted to the observed dimerization equilibrium constants.