Second dielectric virial coefficients BZ(T) of the rare gases Ne, Ar, Kr, and Xe are calculated in a broad range of temperature using accurate HFD-type interatomic interaction potentials and available information on the trace of the pair polarizability Aa. It is shown that the experimentally determined temperature-variation of BC(T) cannot be reproduced by existing theories. However, it is obse...

The rapid advancement of membrane gas separation processes has spurred the development new and more efficient materials, including polymers intrinsic microporosity. full exploitation such materials requires thorough understanding their transport properties, which in turn necessitates use powerful reliable characterization methods. Most methods focus on permeability, diffusivity solubility singl...

The long-range dispersion coefficients for the ground and excited states of Li, Li(+), and Be(+) interacting with the He, Ne, Ar, Kr, and Xe atoms in their ground states are determined. The variational Hylleraas method is used to determine the necessary lists of multipole matrix elements for He, Li, Li(+), and Be(+), while pseudo-oscillator strength distributions are used for the heavier rare g...

We have measured full momentum images of electrons rescattered from Xe, Kr, and Ar following the liberation of the electrons from these atoms by short, intense laser pulses. At high momenta the spectra show angular structure (diffraction) which is very target dependent and in good agreement with calculated differential cross sections for the scattering of free electrons from the corresponding i...

MR imaging with polarized noble gases has shown promise in both, biomedical and material’s imaging applications. Its advantage over the conventional proton MRI lies in its ability to produce high signal-to-noise ratio (SNR), high-resolution images at low magnetic field strengths. In this work: 1. We implemented and studied in detail two methods for detecting hyperpolarization levels of 129Xe an...

The methyl cation affinities of the rare gases have been calculated at 0 and 298 K by using coupled cluster theory including noniterative, quasiperturbative triple excitations with the new correlation-consistent basis sets for Xe up through aug-cc-pV5Z in some cases. To achieve near chemical accuracy (+/-1 kcal/mol) in the thermodynamic properties, we add to the estimated complete basis set val...

High-resolution, synchrotron radiation excited valence photoelectron satellite spectra, taken at the magic angle, of all the rare gases, He, Ne, Ar, Kr and Xe, are presented. The facilities at the Finnish beam line at the MAX laboratory have been used to extend the resolution and energy regions as compared to previous measurements at comparable excitation energies around 100 eV. Comparisons of ...

Molecules and atoms can be isolated in low temperature solids, and this offers an opportunity to study their properties in monomeric and complexed forms, and in photochemical reactions. Hydrogen peroxide is an important molecule in various oxidation reactions in industrial chemistry and in the atmosphere. In this thesis, the vibrational properties, structure, and photochemistry of hydrogen pero...

Recent experimental studies of both A and B state photoexcitation of I2 and the ensuing many-body dynamics in rare gas matrices by Apkarian and co-workers are simulated using the methods we presented in an earlier work combining nonadiabatic molecular dynamics with semiempirical diatomics-in-molecules ~DIM! excited state electronic structure techniques. We extend our DIM methods to compute the ...

Light emission during the collision of ions and cluster ions on a metal surface covered by rare gas matrices of variable thickness is reported. The light intensity as a function of distance from the metal surface follows the classical image dipole theory. The spectral signature of the light corresponds to the fluorescence of the neutral cluster species deposited as well as to fragments. The nat...