NUMERICAL-SIMULATION OF SCATTERING OF THE MOLECULES OF YTTRIUM TRIS(DIPIVALOYMETHANE) (Y(C11H19O2)(3)) IN THE POTENTIAL-FIELD OF CRYSTAL MGO AND THE FORMATION OF A NEAR-SURFACE LAYER

In this paper the behavior of molecules of yttrium tris(dipivaloylmeth ane) (Y(C11H19O2)(3)) in the potential field of a MgO crystal is repor ted. The interaction of a molecule with the crystal was modeled by a p otential depending on the molecule orientation relative to the crystal surface. A molecule was regarded as a classical gyroscope. The elasti c scattering of a molecule by the surface was studied, the method of a classical evolution operator was used for calculation. A significant energy interchange was discovered between translational and rotational degrees of freedom. This process led, in its turn, to the formation o f a subangstrom near-surface layer, the characteristics of which diffe red substantially from those of a gas of molecules outside the region of interaction with the crystal surface.