Improved techniques for the calculation of ab initio ion-neutral interaction potentials: application to coinage metal ions interacting with rare gas atoms

Ab initio values for the potential energy functions for ion–neutral interactions can be tested by comparison with gaseous ion transport coefficients, but only if special care is taken to compute the interaction potentials accurately over wide ranges of internuclear separation. This is illustrated here by a reanalysis of the ab initio values for the coinage metal ions interacting with rare gas atoms, precise calculations of the transport cross sections over extremely wide ranges of energy, and similarly precise calculations of the zero-field ion mobilities as functions of gas temperature and the field-dependent ion mobilities at various fixed temperatures. The calculations indicate that the mobilities for Ag⁺(¹S) moving in Ne or Ar can distinguish between the existing, very similar ab initio potentials. They also show that substantial differences exist among the mobilities of the coinage metal anions and the ground and excited states of the cations. The techniques implemented are recommended for future ab initio calculations.     

Book reviews

MODERN CRYSTALLOGRAPHY I, by B. K. Vainshtein, Springer Series in Solid State Sciences 15. Springer-Verlag, New York, 1981. 399 pp., USf47.50.

SPECTROSCOPY IN CHEMISTRY AND PHYSICS: Modern Trends, Edited by F. J. Comes, A. Muller and W. J. Orville-Thomas (Elsevier Scientific Publishing Company). Price US $87.75, Dfl 180.00.

ELECTRONIC STATES OF MOLECULES AND ATOM CLUSTERS-Foundations and Prospects of Semiempirical Methods, by G. Del Re, G. Berthier and J. Serre. Springer Lecture Notes in Chemistry, Vol. 13. Price: US817.50 (Springer-Verlag, Berlin, 1980).

MATERIALS FOR THE FUTURE, Edited by P. M. Kelly, Australian Academy of Science, 1981.     

A Wall Effect in the Photothermal Beam Deflection Response of Infrared-Absorbing Gases

FTIR photothermal beam deflection (PBD) spectroscopy was used to record PBD spectra of IR-absorbing gases in presence of IR-absorbing and non-absorbing solids. The presence of the solid, IR-absorbing or not, causes asymmetry at the juncture of the IR and probe laser     

Brillouin scattering studies of rare gas solids

Abstract

The scattering of light by elementar excitations in the matter is results in two phenomena, discriminated by the zero wavevector frequency of the excitation: if this frequency is zero, one deals with Brillouin scattering, and with Raman scattering in the other case. Brillouin scattering results from the interaction of light with thermal excitations (acoustic phonons in a crystal) of a material, or, from a classical point of view, with density waves. Contrary to Raman scattering, the selection rules allow always the observation of at least one mode. It is a powerful technic in the study of rare gases under pressure: at ambient temperature, rare gases crystallize in the face centered cubic structure (except helium which structure was recently found to be hexagonal) and are therefore Raman and infrared inactive.

Experimental results will be reviewed on rare gases and rare gas mixtures in the fluid phase, like He-Ne and He-H₂. These results will be discussed in relation with recent measurements of the frequency of global oscillations of Jupiter.     

Teil III. Edelgasdetektoren,Indirekter Elektron-Mobility-Detektor und Schlußfolgerungen

Die Multiplikation von Ladungsträgern durch feldbeschleunigte Elektronen erfolgt im Bereich der unselbständigen Entladung. Sie wurde von Lovelock [1] erstmals für β-Argondetektoren zur Steigerung der Empfindlichkeit E_N angewandt. Detektoren im Bereich der selbständigen Entladung [2] haben sich nicht bewährt.     

Solutions to the Equation of Non－Newtonian Polytropic Filtration Under Optimal Condition On Initial Values

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On the kinetic theory of a dense gas of rough spheres

The revised Enskog equation for a dense gas of rough spheres is considered. TheH theorem and the conservation equations are discussed.     

Head-on collision of normal shock waves in dusty gases

The head-on collision of normal shock waves in dusty gases has been investigated numerically, using the modified random-choice method. The results concerning the various flow field properties as well as the waves configuration were compared with those of a pure gas case.