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Long range interaction of two H atoms calculated with electrostatic Hellmann-Feynman theorem, determining part of second order molecular wave function
Results of analysis for the long-range interaction between ground state helium and triplet metastable helium, which shows that the long-range coefficient is the same for both gerade and ungerade states. Those terms which lead to the second term on the right hand side of a developed equation vanish through spin selection rules.
The aerothermodynamic studies of proposed space missions require atmospheric charge-transfer data. N2(+) eigenstate energies are calculated with use of the complete-active-space self-consistent-field method with an extended Gaussian basis set. The N(+)-N charge-exchange cross section, determined from these energies, agrees with merged-beam measurements. This contradicts the previous theoretical conclusion. A simple physical description of the long-range interaction is presented and should expedite future charge-transfer studies.
Recent calculations of the ground state energy of a system of four hydrogen atoms are reviewed with the aim of discerning the short-range repulsive part of the interaction potential between two hydrogen molecules. Extended-basis CI calculations which include a diffuse 2p orbital appear to be capable of determining the total interaction energy between to hydrogen molecules for any separation. Consistent results of such calculations suggest that the potential for intermolecular separations in the region from 1 to 2.5 A can now be specified to better than 10% with considerable confidence. Analytic fits to spherical averages of these results are presented.
Unlike droplet nucleation near a liquid-gas critical point, the decay of metastable phases in crystalline materials is strongly affected by the presence of long-range forces. Field quench experiments performed on the ferroelectric barium titanate indicate that nucleation in this material is markedly different from that observed in liquids. In this paper, a theory for nucleation at a first-order phase transition in which the mediating forces are long range is presented. It is found that the long-range force induces cooperative nucleation and growth processes, and that this feedback mechanism produces a well-defined delay time with a sharp onset in the transformation to the stable phase. Closed-form expressions for the characteristic onset time and width of the transition are developed, in good agreement with numerical and experimental results.
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Deriving electron configurations and valence bond interaction energies for 18 molecular combinations of two ground-state oxygen atoms
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Long range retarded interaction energies, obtaining energy term coefficient from minimal principle using Karplus and Kolker method
Long range atomic interaction potentials for nitrogen
To understand the behavior of charged lunar regolith when perturbed by lunar landers, it is important to couple the grain dynamics with mechanical and electrical particle interactions. To accomplish this, improvements have been made to a discrete element method (DEM) software package to include both short- and long-range interactions between spherical particles. Short-range interactions rely on contact between the particles, such as electrical conduction and triboelectric charge transfer driven by work functions. Long-range interactions act at a distance between every pairing of particles, such as electrostatic forces and gravitational forces. Results from simulations between a few particles are compared with theory to verify these added behaviors prior to scaling up to more complex scenarios. The radii, initial charges, electrical conductivities, work functions, and separation of the particles are varied and the resultant charges as well as the time required to reach the final state are determined.
To study the effect of cancellations within long-range interactions on local isotropy at the small scales, we calculate explicitly the degree of cancellation in distant interactions in the simulations of Yeung & Brasseur and Yeung, Brasseur & Wang using the single scale disparity parameter 's' developed by Zhou. In the simulations, initially isotropic simulated turbulence was subjected to coherent anisotropic forcing at the large scales and the smallest scales were found to become anisotropic as a consequence of direct large-small scale couplings. We find that the marginally distant interactions in the simulation do not cancel out under summation and that the development of small-scale anisotropy is indeed a direct consequence of the distant triadic group, as argued by Yeung, et. al. A reduction of anisotropy at later times occurs as a result of the isotropizing influences of more local energy-cascading triadic interactions. Nevertheless, the local-to-nonlocal triadic group persists as an isotropizing influence at later times. We find that, whereas long-range interactions, in general, contribute little to net energy transfer into or out of a high wavenumber shell k, the anisotropic transfer of component energy within the shell increases with increasing scale separations. These results are consistent with results by Zhou, and Brasseur & Wei, and suggest that the anisotropizing influences of long range interactions should persist to higher Reynolds numbers. The residual effect of the forced distant group in this low-Reynolds number simulation is found to be forward cascading, on average.
Low-energy electron impact excitation of the fundamental modes of CO2 has been extensively studied, both experimentally and theoretically. Much attention has been paid to the virtual state feature in the the (100) mode excitation and the (sup 2)II(sub upsilon) resonance feature around 3.8 eV, which is observable in all three fundamental modes. For the excitation of the (010) mode away from the resonance region, the Born dipole approximation was generally considered adequate. The present study employs the Born dipole approximation to treat the long range interaction and the Schwinger multichannel method for the short range interaction. The roles of the two interaction potentials will be compared.
We have developed a theoretical model for evaluating radiation-induced chromosomal exchanges by explicitly taking into account interphase (G(0)/G(1)) chromosome structure, nuclear organization of chromosomes, the production of double-strand breaks (DSBs), and the subsequent rejoinings in a faithful or unfaithful manner. Each of the 46 chromosomes for human lymphocytes (40 chromosomes for mouse lymphocytes) is modeled as a random polymer inside a spherical volume. The chromosome spheres are packed randomly inside a spherical nucleus with an allowed overlap controlled by a parameter Omega. The rejoining of DSBs is determined by a Monte Carlo procedure using a Gaussian proximity function with an interaction range parameter sigma. Values of Omega and sigma have been found which yield calculated results of interchromosomal aberration frequencies that agree with a wide range of experimental data. Our preferred solution is one with an interaction range of 0.5 microm coupled with a relatively small overlap parameter of 0.675 microm, which more or less confirms previous estimates. We have used our model with these parameter values and with resolution or detectability limits to calculate yields of translocations and dicentrics for human lymphocytes exposed to low-LET radiation that agree with experiments in the dose range 0.09 to 4 Gy. Five different experimental data sets have been compared with the theoretical results. Essentially all of the experimental data fall between theoretical curves corresponding to resolution limits of 1 Mbp and 20 Mbp, which may reflect the fact that different investigators use different limits for sensitivity or detectability. Translocation yields for mouse lymphocytes have also been calculated and are in good agreement with experimental data from 1 cGy to 10 cGy. There is also good agreement with recent data on complex aberrations. Our model is expected to be applicable to both low- and high-LET radiation, and we include a sample prediction of the yield of interchromosomal rejoining in the dose range 0.22 Gy to 2 Gy of 1000 MeV/nucleon iron particles. This dose range corresponds to average particle traversals per nucleus ranging from 1.0 to 9.12.
Simple expressions are derived for all multipole nonadiabatic and finite-nuclear-mass corrections to the long-range effective potential due to two-Coulomb-photon exchange at threshold energy, and also for first-order energy corrections for the scattering between a spinles point charged particle and a spinless Coulombic complex and between two spinless Coulombic complexes. All these corrections are treated on equal footing, and the results are expressed, respectively, in terms of single-center and London-analog two-center atomic-multipole spectral sums.
Radial distribution function change due to small long-range interaction imposition on short range potential
NASA surface exploration missions have always seen negative effects of dust including the Apollo missions. The astronaut-witnessed unusual behavior of the dust particles that surround the vehicle after engine cutoff has the potential to have more of an influence on surface systems dust loading than the high velocity lunar rocket plume ejecta in the landing process. The levitation and transport of the fine components of regolith on lunar surface has been linked to electrostatic effects and electric field, but so far there is no accurate model considering the inter-particle electrostatic interactions, especially when the particles are charged by rocket plume or other mechanical interactions due to exploration activities. This study is proposed to investigate the dynamics of charged lunar regolith with a discrete element method (DEM) approach focusing on the inter-particle interactions and contact charge transfer. The grain dynamics is coupled with mechanical and electrical particle interactions, and both short- and long-range interactions between spherical particles are incorporated. A tribo-charging model based on instantaneous collisions between particles is adopted and validated by comparing the simulation results to existing experimental data. Sensitivity analysis is conducted to quantify the effects of initial charge, tribo-charging, and E-field on transport of lunar dust based on JSC-1 simulants with a radius of 50 lm. DEM simulations are also conducted in a near realistic lunar environment with the estimations of initial conditions that shows the difference in position and velocity distributions between charged particles and uncharged particles. The results indicate that the charged dust particles have higher dispersion of position and velocity by several orders of magnitude due to electrostatic effects. This provides a potential explanation for the phenomena of the approximately 30 s dust lofting following Apollo Lunar Module landing.