Model Analysis of Isolated Hydrogen Bond

抄録

The properties of hydrogen-bonded materials such as isotope effect and pressure effect in phase transition and thermodynamical behavior have been investigated by quantum mechanical analysis of our model for an isolated hydrogen bond. It is found that the pressure derivative of transition temperature is positive for the materials with hydrogen bonds which do not largely shrink under applied pressure, while it is negative when hydrogen-bond length is reduced by the pressure. The analysis of the model extended to include interactions between electrons suggests that the difference in phase transition properties between Me-HPLN and Br-HPLN originates in the difference of the electronic distributions on hydrogen bonds between these materials.