Debyehyphen;Huuml;ckel Potential of Mean Force and Activity Coefficient for Point Defects in Ionic Crystals

摘要

The solidhyphen;state analogs of the Debyemdash;Huuml;ckel potential of mean force and activity coefficient have been calculated numerically for defects interacting with Coulomb forces in sodium chloride. An approximate formula for this potential of mean force derived previously is accurate to 1 for kgr;le;1.4times;107cmminus;1, where kgr; is the Debyemdash;Huuml;ckel shielding parameter.