Interatomic potentials for krypton and xenon

Abstract

Accurate potentials for ground state krypton-krypton and xenon-xenon interactions are derived using a wide range of experimental evidence including second virial coefficients, gas transport properties, solid state data, known long-range interactions, spectroscopic information on dimers, and new measurements of differential scattering cross sections. In calculating solid-state properties account is taken of long-range many-body interactions. The use of the potentials permits a critical intercomparison of various kinds of experimental data. A ``corresponding states'' comparison of the shapes of the potentials for different inert gas pairs is given. It is concluded that contributions of overlap-dependent many-body interactions to condensed-phase properties of argon, krypton, and xenon are very small.

Adsorption and accommodation of Xe on Pt{111}

“…The Xe-Xe spacing along the Pt step edge is substantially larger than the 4.4A Xe-Xe spacing in the bulk Xe solid 8 (in the gas phase Xe2 also has an equilibrium separation of 4.4A). 19 From this we can conclude that at the <112> step, the corrugation of the Xe-Pt interaction potential is sufficiently strong to overcome the Xe-Xe interaction, pulling the Xe atoms apart to form the "2x" structure. Because we have been unable to image the substrate atoms at the step edge, we are unable to determine the adsorption site of the Xe atoms.…”

Adsorbed Solid Xenon and Krypton on Graphite-Diffraction Studies and Model Calculations

“…[24,25] have been described. The various variants are negligibly different for our purposes and we have used the K2 potential for Kr and the X2 potential for Xe from reference [22]. With these potentials the long-range triple-dipole energy (the Axilrod-Teller-Muto (ATM) 3-body energy) is also used, and in 3 D bulk rare gas solids this repulsive energy compensates for the greater depth of the pair potential with respect t o the LJ potential.…”

Молекулярна Динаміка Дисперсних Систем 2. Дисперсійні Середовища – Розчини Простих Рідин Та Газів

“…Параметры разнородных взаимодей-ствии определялись с помощью простых правил комбинирования [15]. Использованные парамет-ры потенциала взаимодействия Бобетика-Баркера, найденные в работе [6] (приведены в таблице 2).…”

“…Это, на первый взгляд, неожиданное обстоятель-ство связано, видимо, с тем, что парный потенциал Леннарда-Джонса является в этих случаях «эффек-тивным» парным потенциалом, косвенно учиты-вающим неаддитивные эффекты, что отмечалось и другими авторами [6,7]. .…”