Hartree-Fock calculations for the ground and first excited states of H2

Hartree-Fock calculation for ground and first excited state of H

Modeling of chemical processes in the low pressure capacitive RF discharges in a mixture of Ar/C2H2

We study the properties of a capacitive 13.56 MHz discharge properties with a mixture of Ar/C2H2 taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for electron motion and the fluid approach for negative and positive ions transport and plasmochemical processes. A significant change of plasma parameters related to injection of 5.8% portion of acetylene in argon was observed and analyzed. We found that the electronegativity of the mixture is about 30%. The densities of negatively and positively charged heavy hydrocarbons are sufficiently large to be precursors for the formation of nanoparticles in the discharge volume.Comment: 11 pages, 14 figure

Hard-wall Potential Function for Transport Properties of Alkali Metals Vapor

This study demonstrates that the transport properties of alkali metals are determined principally by the repulsive wall of the pair interaction potential function. The (hard-wall) Lennard-Jones(15-6) effective pair potential function is used to calculate transport collision integrals. Accordingly, reduced collision integrals of K, Rb, and Cs metal vapors are obtained from Chapman-Enskog solution of the Boltzman equation. The law of corresponding states based on the experimental-transport reduced collision integral is used to verify the validity of a LJ(15-6) hybrid potential in describing the transport properties. LJ(8.5-4) potential function and a simple thermodynamic argument with the input PVT data of liquid metals provide the required molecular potential parameters. Values of the predicted viscosity of monatomic alkali metals vapor are in agreement with typical experimental data with the average absolute deviation 2.97% for K in the range 700-1500 K, 1.69% for Rb, and 1.75% for Cs in the range 700-2000 K. In the same way, the values of predicted thermal conductivity are in agreement with experiment within 2.78%, 3.25%, and 3.63% for K, Rb, and Cs, respectively. The LJ(15-6) hybrid potential with a hard-wall repulsion character conclusively predicts best transport properties of the three alkali metals vapor.Comment: 21 pages, 5 figures, 41 reference

Anomalous cooling of the parallel velocity in seeded beams

We have measured the parallel velocity distribution of a lithium supersonic beam produced by seeding lithium in argon. The parallel temperature for lithium is considerably lower than the calculated parallel temperature of the argon carrier gas. We have extended the theory of supersonic cooling to calculate the parallel temperature of the seeded gas, in the limit of high dilution. The theoretical result thus obtained is in good agreement with ourobservations.Comment: 01 june 200

Diffusive counter dispersion of mass in bubbly media

We consider a liquid bearing gas bubbles in a porous medium. When gas bubbles are immovably trapped in a porous matrix by surface-tension forces, the dominant mechanism of transfer of gas mass becomes the diffusion of gas molecules through the liquid. Essentially, the gas solution is in local thermodynamic equilibrium with vapor phase all over the system, i.e., the solute concentration equals the solubility. When temperature and/or pressure gradients are applied, diffusion fluxes appear and these fluxes are faithfully determined by the temperature and pressure fields, not by the local solute concentration, which is enslaved by the former. We derive the equations governing such systems, accounting for thermodiffusion and gravitational segregation effects which are shown not to be neglected for geological systems---marine sediments, terrestrial aquifers, etc. The results are applied for the treatment of non-high-pressure systems and real geological systems bearing methane or carbon dioxide, where we find a potential possibility of the formation of gaseous horizons deep below a porous medium surface. The reported effects are of particular importance for natural methane hydrate deposits and the problem of burial of industrial production of carbon dioxide in deep aquifers.Comment: 10 pages, 5 figures, 1 table, Physical Review

Local orientational order in the Stockmayer liquid

Phase behaviour of the Stockmayer fluid is studied with a method similar to the Monte-Carlo annealing scheme. We introduce a novel order parameter which is sensitive to the local co-orientation of the dipoles of particles in the fluid. We exhibit a phase diagram based on the behaviour of the order parameter in the density region 0.1 \leq {\rho}\ast \leq 0.32. Specifically, we observe and analyse a second order locally disordered fluid \rightarrow locally oriented fluid phase transition.Comment: 13 pages, 7 figure

A theory of intense-field dynamic alignment and high harmonic generation from coherently rotating molecules and interpretation of intense-field ultrafast pump-probe experiments

A theory of ultra-fast pump-probe experiments proposed by us earlier [F.H.M. Faisal et al., Phys. Rev. Lett. 98, 143001 (2007) and F.H.M. Faisal and A. Abdurrouf, Phys. Rev. Lett. 100, 123005 (2008)] is developed here fully and applied to investigate the phenomena of dynamic alignment and high harmonic generation (HHG) from coherently rotating linear molecules. The theory provides essentially analytical results for the signals that allow us to investigate the simultaneous dependence of the HHG signals on the two externally available control parameters, namely, the relative angle between the polarizations, and the delay-time between the two pulses. It is applied to investigate the characteristics of high harmonic emission from nitrogen and oxygen molecules that have been observed experimentally in a number of laboratories. The results obtained both in the time-domain and in the frequency-domain are compared with the observed characteristics as well as directly with the data and are found to agree remarkably well. In addition we have predicted the existence of a "magic" polarization angle at which all modulations of the harmonic emission from nitrogen molecule changes to a steady emission at the harmonic frequency. Among other things we have also shown a correlation between the existence of the "magic" or critical polarization angles and the symmetry of the active molecular orbitals, that is deemed to be useful in connection with the "inverse problem" of molecular imaging from the HHG data.Comment: 31 pages, 22 figures, and 140 equation

Non-instant collisions and two concepts of quasiparticle

The kinetic theory recently implemented in heavy ion reactions combines a non-local and non-instant picture of binary collisions with quasiparticle features. We show that the non-instant description is compatible with the spectral concept of quasiparticles while the commonly used variational concept is consistent only with instant collisions. The rearrangement energy, by which the variational concept surpasses the spectral one, is shown to be covered by a medium effect on non-instant collisions.Comment: PRE 59,1 rap. com

The interplay between shell effects and electron correlations in quantum dots

We use the Path Integral Monte Carlo method to investigate the interplay between shell effects and electron correlations in single quantum dots with up to 12 electrons. By use of an energy estimator based on the hypervirial theorem of Hirschfelder we study the energy contributions of different interaction terms in detail. We discuss under which conditions the total spin of the electrons is given by Hund's rule, and the temperature dependence of the crystallization effects.Comment: 6 pages, 4 figure