Interaction between molecular impurities trapped in rare gas crystals. I. Effective potential calculations

The effective potential felt by a dipolar dopant trapped in a harmonic monatomic matrix is studied by including the field induced in the crystal by either another molecular impurity or point defects. This potential is built up from the pair potential generally used in molecular interaction problems and its analytical expression is separated into contributions which characterize both the direct interaction between the dopant and the perturber and the indirect one through the perturbed matrix relaxation. New results are obtained on the validity of the ideal trapping in monatomic matrices by determining the minimum distance between one dopant and another defect (impurity or vacancy), which allows one to neglect the interdefect interaction. A direct application of these results is the study of the translational-orientational dynamics of an hydracid monomer trapped in a realistic imperfect matrix in order to interpret experimental data on the Q-branch behavior in the near infrared spectrum of HX in rare gas matrices (cf. paper II).

Перевод пока недоступен