Influence of three-body forces and anharmonic effects on the zero-point energy of rare-gas crystals

2002 ◽  
Vol 66 (9) ◽  
Author(s):  
Krzysztof Rościszewski ◽  
Beate Paulus
1973 ◽  
Vol 8 (12) ◽  
pp. 5967-5971 ◽  
Author(s):  
K. G. Aggarwal

2019 ◽  
Vol 61 (10) ◽  
pp. 1890
Author(s):  
Е.П. Троицкая ◽  
Е.А. Пилипенко ◽  
Е.Е. Горбенко

A dynamic matrix of rare-gas crystals is constructed on the basis of a nonempirical short-range repulsion potential taking into account the three-body interaction and dipole-type deformation of the electron shells of atoms in the two- and three-body approximations in the model of deformable and polorizable atoms. Ab initio calculations of the phonon energy for compressed rare-gas crystals were performed at the two and ten mean-value points of the Chadi-Cohen method in a wide pressure range. It is shown that the contribution of three-body forces associated with the overlap of the electron shells of nearest-neighbor atoms in the phonon frequencies is small against the background of pair interaction, even at high pressure and most noticeable in Xe. The contribution of the deformation of the electron shells in the two- and three-body approximations is different for the different mean-value points and increases with increasing pressure. Comparison of the zero-point energy calculated by the Chadi-Cohen method for compressed crystals of the Ne–Xe series was performed with the available experiment at p=0 and the results of other authors.


In the present paper we shall attempt to collate the results of four separate lines of research which, taken together, appear to provide some interesting checks between theory and experiment. The investigations to be considered are (1) the discussion by Waller* and by Wentzel,† on the basis of the quantum (wave) mechanics, of the scattering of radiation by an atom ; (2) the calculation by Hartree of the Schrödinger distribution of charge in the atoms of chlorine and sodium ; (3) the measurements of James and Miss Firth‡ of the scattering power of the sodium and chlorine atoms in the rock-salt crystal for X-rays at a series of temperatures extending as low as the temperature of liquid air ; and (4) the theoretical discussion of the temperature factor of X-ray reflexion by Debye§ and by Waller.∥ Application of the laws of scattering to the distribution of charge calculated for the sodium and chlorine atoms, enables us to calculate the coherent atomic scattering for X-radiation, as a function of the angle of scattering and of the wave-length, for these atoms in a state of rest, assuming that the frequency of the X-radiation is higher than, and not too near the frequency of the K - absorption edge for the atom.¶ From the observed scattering power at the temperature of liquid air, and from the measured value of the temperature factor, we can, by applying the theory of the temperature effect, calculate the scattering power at the absolute zero, or rather for the atom reduced to a state of rest. The extrapolation to a state of rest will differ according to whether we assume the existence or absence of zero point energy in the crystal lattice. Hence we may hope, in the first place to test the agreement between the observed scattering power and that calculated from the atomic model, and in the second place to see whether the experimental results indicate the presence of zero-point energy or no.


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